[4-(2-amino-6-oxo-1H-pyrimidin-5-yl)phenyl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid

C20H27N5O5 — CID 150878697

IUPAC[4-(2-amino-6-oxo-1H-pyrimidin-5-yl)phenyl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
SMILESCC(C)(C)OC(=O)NCCCN(Cc1ccc(-c2cnc(N)[nH]c2=O)cc1)C(=O)O
InChIInChI=1S/C20H27N5O5/c1-20(2,3)30-18(27)22-9-4-10-25(19(28)29)12-13-5-7-14(8-6-13)15-11-23-17(21)24-16(15)26/h5-8,11H,4,9-10,12H2,1-3H3,(H,22,27)(H,28,29)(H3,21,23,24,26)
InChIKeyKVNXJKLANOAXJN-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.41
Rot. Bonds7

About [4-(2-amino-6-oxo-1H-pyrimidin-5-yl)phenyl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid

[4-(2-amino-6-oxo-1H-pyrimidin-5-yl)phenyl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid (PubChem CID 150878697) has the molecular formula C20H27N5O5 and a molecular weight of 417.47 g/mol. Its IUPAC name is [4-(2-amino-6-oxo-1H-pyrimidin-5-yl)phenyl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid.

Molecular Properties

Compound Name[4-(2-amino-6-oxo-1H-pyrimidin-5-yl)phenyl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
PubChem CID150878697
Molecular FormulaC20H27N5O5
Molecular Weight417.47 g/mol
Exact Mass417.20
IUPAC Name[4-(2-amino-6-oxo-1H-pyrimidin-5-yl)phenyl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
SMILESCC(C)(C)OC(=O)NCCCN(Cc1ccc(-c2cnc(N)[nH]c2=O)cc1)C(=O)O
InChIInChI=1S/C20H27N5O5/c1-20(2,3)30-18(27)22-9-4-10-25(19(28)29)12-13-5-7-14(8-6-13)15-11-23-17(21)24-16(15)26/h5-8,11H,4,9-10,12H2,1-3H3,(H,22,27)(H,28,29)(H3,21,23,24,26)
InChIKeyKVNXJKLANOAXJN-UHFFFAOYSA-N
XLogP2.41
TPSA150.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
[4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]boronic acid
CID 66581864
[2-(4-phenylphenyl)-1-(1,3-thiazol-5-yl)ethyl] N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(4-phenylphenyl)methyl]carbamate
CID 91253398
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[[4-(7-oxo-8H-1,8-naphthyridin-4-yl)phenyl]methyl]carbamate
CID 164563752
tert-butyl N-[4-[4-(2-hydroxyethoxy)phenyl]butyl]carbamate
CID 11500545
3-aminopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamic acid
CID 87447033
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[3-[3-[benzyl(methyl)amino]propylamino]propyl]carbamate
CID 130163649
tert-butyl N-[6-[(4-aminophenyl)methyl-methylamino]-6-oxohexyl]carbamate
CID 178019449
benzyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 11326021
tert-butyl N-[3-[methyl-[(4-phenylphenyl)methyl]amino]-3-oxopropyl]carbamate
CID 46588215

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-6-oxo-1H-pyrimidin-5-yl)phenyl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid?
The IUPAC name of [4-(2-amino-6-oxo-1H-pyrimidin-5-yl)phenyl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid (CID 150878697) is [4-(2-amino-6-oxo-1H-pyrimidin-5-yl)phenyl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid.
What is the SMILES notation for [4-(2-amino-6-oxo-1H-pyrimidin-5-yl)phenyl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid?
The canonical SMILES for [4-(2-amino-6-oxo-1H-pyrimidin-5-yl)phenyl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid is CC(C)(C)OC(=O)NCCCN(Cc1ccc(-c2cnc(N)[nH]c2=O)cc1)C(=O)O.
What is the InChIKey of [4-(2-amino-6-oxo-1H-pyrimidin-5-yl)phenyl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid?
The InChIKey is KVNXJKLANOAXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5/c1-20(2,3)30-18(27)22-9-4-10-25(19(28)29)12-13-5-7-14(8-6-13)15-11-23-17(21)24-16(15)26/h5-8,11H,4,9-10,12H2,1-3H3,(H,22,27)(H,28,29)(H3,21,23,24,26).
What are the key properties of [4-(2-amino-6-oxo-1H-pyrimidin-5-yl)phenyl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid?
[4-(2-amino-6-oxo-1H-pyrimidin-5-yl)phenyl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid has a molecular weight of 417.47 g/mol, XLogP of 2.41, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-6-oxo-1H-pyrimidin-5-yl)phenyl]methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid is sourced from PubChem (CID 150878697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).