6-chloro-3-(1-methylcyclopropyl)-1H-pyrimidine-2,4-dione;3-(1-methylcyclopropyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;(1S)-1-phenylethanamine

C32H39ClN6O4 — CID 159016681

IUPAC6-chloro-3-(1-methylcyclopropyl)-1H-pyrimidine-2,4-dione;3-(1-methylcyclopropyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;(1S)-1-phenylethanamine
SMILESCC1(n2c(=O)cc(Cl)[nH]c2=O)CC1.C[C@H](N)c1ccccc1.C[C@H](Nc1cc(=O)n(C2(C)CC2)c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C16H19N3O2.C8H9ClN2O2.C8H11N/c1-11(12-6-4-3-5-7-12)17-13-10-14(20)19(15(21)18-13)16(2)8-9-16;1-8(2-3-8)11-6(12)4-5(9)10-7(11)13;1-7(9)8-5-3-2-4-6-8/h3-7,10-11,17H,8-9H2,1-2H3,(H,18,21);4H,2-3H2,1H3,(H,10,13);2-7H,9H2,1H3/t11-;;7-/m0.0/s1
InChIKeyJTEHQXNVHVHAQF-YCVYLGLDSA-N
MW607.16 g/mol
LogP4.62
Rot. Bonds6

About 6-chloro-3-(1-methylcyclopropyl)-1H-pyrimidine-2,4-dione;3-(1-methylcyclopropyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;(1S)-1-phenylethanamine

6-chloro-3-(1-methylcyclopropyl)-1H-pyrimidine-2,4-dione;3-(1-methylcyclopropyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;(1S)-1-phenylethanamine (PubChem CID 159016681) has the molecular formula C32H39ClN6O4 and a molecular weight of 607.16 g/mol. Its IUPAC name is 6-chloro-3-(1-methylcyclopropyl)-1H-pyrimidine-2,4-dione;3-(1-methylcyclopropyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;(1S)-1-phenylethanamine.

Molecular Properties

Compound Name6-chloro-3-(1-methylcyclopropyl)-1H-pyrimidine-2,4-dione;3-(1-methylcyclopropyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;(1S)-1-phenylethanamine
PubChem CID159016681
Molecular FormulaC32H39ClN6O4
Molecular Weight607.16 g/mol
Exact Mass606.27
IUPAC Name6-chloro-3-(1-methylcyclopropyl)-1H-pyrimidine-2,4-dione;3-(1-methylcyclopropyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;(1S)-1-phenylethanamine
SMILESCC1(n2c(=O)cc(Cl)[nH]c2=O)CC1.C[C@H](N)c1ccccc1.C[C@H](Nc1cc(=O)n(C2(C)CC2)c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C16H19N3O2.C8H9ClN2O2.C8H11N/c1-11(12-6-4-3-5-7-12)17-13-10-14(20)19(15(21)18-13)16(2)8-9-16;1-8(2-3-8)11-6(12)4-5(9)10-7(11)13;1-7(9)8-5-3-2-4-6-8/h3-7,10-11,17H,8-9H2,1-2H3,(H,18,21);4H,2-3H2,1H3,(H,10,13);2-7H,9H2,1H3/t11-;;7-/m0.0/s1
InChIKeyJTEHQXNVHVHAQF-YCVYLGLDSA-N
XLogP4.62
TPSA147.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.16
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-chloro-3-(1-methylcyclopropyl)-1H-pyrimidine-2,4-dione;3-(1-methylcyclopropyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;(1S)-1-phenylethanamine with MolForge

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Related Compounds

6-chloro-3-(2,2-difluoroethyl)-1H-pyrimidine-2,4-dione;3-(2,2-difluoroethyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;methane;(1S)-1-phenylethanamine
CID 159117976
ethane;(1R)-1-phenylethanamine
CID 142977390
3-propan-2-yl-6-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]-1H-pyrimidine-2,4-dione
CID 163377856
1-amino-N-(1-phenylethyl)cyclopropane-1-carboxamide
CID 65465678
6-hydrazinyl-3-propan-2-yl-1H-pyrimidine-2,4-dione
CID 102537359
6-hydrazinyl-4-N-(1-phenylethyl)pyrimidine-4,5-diamine
CID 19145712
1-amino-N-[(1S)-1-phenylethyl]cyclobutane-1-carboxamide
CID 81169221
1,3-dimethyl-6-(1-phenylethylamino)pyrimidine-2,4-dione
CID 2865923
(1R)-1-phenylethanamine;propan-2-one
CID 54416751
3-methyl-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 78952958
1-amino-N-[3-chloro-4-(1-phenylethylamino)phenyl]cyclopropane-1-carboxamide
CID 119743322
3-cyclobutyl-6-[[(1S)-1-(2,3,4,5,6-pentadeuteriophenyl)ethyl]amino]-1H-pyrimidine-2,4-dione
CID 151665969

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(1-methylcyclopropyl)-1H-pyrimidine-2,4-dione;3-(1-methylcyclopropyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;(1S)-1-phenylethanamine?
The IUPAC name of 6-chloro-3-(1-methylcyclopropyl)-1H-pyrimidine-2,4-dione;3-(1-methylcyclopropyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;(1S)-1-phenylethanamine (CID 159016681) is 6-chloro-3-(1-methylcyclopropyl)-1H-pyrimidine-2,4-dione;3-(1-methylcyclopropyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;(1S)-1-phenylethanamine.
What is the SMILES notation for 6-chloro-3-(1-methylcyclopropyl)-1H-pyrimidine-2,4-dione;3-(1-methylcyclopropyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;(1S)-1-phenylethanamine?
The canonical SMILES for 6-chloro-3-(1-methylcyclopropyl)-1H-pyrimidine-2,4-dione;3-(1-methylcyclopropyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;(1S)-1-phenylethanamine is CC1(n2c(=O)cc(Cl)[nH]c2=O)CC1.C[C@H](N)c1ccccc1.C[C@H](Nc1cc(=O)n(C2(C)CC2)c(=O)[nH]1)c1ccccc1.
What is the InChIKey of 6-chloro-3-(1-methylcyclopropyl)-1H-pyrimidine-2,4-dione;3-(1-methylcyclopropyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;(1S)-1-phenylethanamine?
The InChIKey is JTEHQXNVHVHAQF-YCVYLGLDSA-N. The full InChI is InChI=1S/C16H19N3O2.C8H9ClN2O2.C8H11N/c1-11(12-6-4-3-5-7-12)17-13-10-14(20)19(15(21)18-13)16(2)8-9-16;1-8(2-3-8)11-6(12)4-5(9)10-7(11)13;1-7(9)8-5-3-2-4-6-8/h3-7,10-11,17H,8-9H2,1-2H3,(H,18,21);4H,2-3H2,1H3,(H,10,13);2-7H,9H2,1H3/t11-;;7-/m0.0/s1.
What are the key properties of 6-chloro-3-(1-methylcyclopropyl)-1H-pyrimidine-2,4-dione;3-(1-methylcyclopropyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;(1S)-1-phenylethanamine?
6-chloro-3-(1-methylcyclopropyl)-1H-pyrimidine-2,4-dione;3-(1-methylcyclopropyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;(1S)-1-phenylethanamine has a molecular weight of 607.16 g/mol, XLogP of 4.62, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(1-methylcyclopropyl)-1H-pyrimidine-2,4-dione;3-(1-methylcyclopropyl)-6-[[(1S)-1-phenylethyl]amino]-1H-pyrimidine-2,4-dione;(1S)-1-phenylethanamine is sourced from PubChem (CID 159016681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).