2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine

C20H18N4O2 — CID 112933059

IUPAC2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine
SMILESc1ccc(-c2cc(NC3CC3)nc(Nc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C20H18N4O2/c1-2-4-13(5-3-1)16-11-19(21-14-6-7-14)24-20(23-16)22-15-8-9-17-18(10-15)26-12-25-17/h1-5,8-11,14H,6-7,12H2,(H2,21,22,23,24)
InChIKeyXBGFGMNLFNSJBB-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.19
Rot. Bonds5

About 2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine

2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine (PubChem CID 112933059) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine
PubChem CID112933059
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine
SMILESc1ccc(-c2cc(NC3CC3)nc(Nc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C20H18N4O2/c1-2-4-13(5-3-1)16-11-19(21-14-6-7-14)24-20(23-16)22-15-8-9-17-18(10-15)26-12-25-17/h1-5,8-11,14H,6-7,12H2,(H2,21,22,23,24)
InChIKeyXBGFGMNLFNSJBB-UHFFFAOYSA-N
XLogP4.19
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine
CID 112932953
2-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyethyl)-6-phenylpyrimidine-2,4-diamine
CID 112934961
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112932761
4-N-(1,3-benzodioxol-5-yl)-2-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine
CID 112936235
4-N-cyclopropyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylpyrimidine-4,6-diamine
CID 112879556
4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylpyrimidine-2,4-diamine
CID 112933971
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,6-diphenylpyrimidine-2,4-diamine
CID 112937087
4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]benzonitrile
CID 112934407
N-[4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112934396
N-(1,3-benzodioxol-5-yl)-6-(cyclopropylamino)-2-phenylpyrimidine-4-carboxamide
CID 112851815
4-N-cyclopropyl-2-N-(2-methylpropyl)-6-phenylpyrimidine-2,4-diamine
CID 112932921
5-N-(1,3-benzodioxol-5-yl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961708

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine (CID 112933059) is 2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine is c1ccc(-c2cc(NC3CC3)nc(Nc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine?
The InChIKey is XBGFGMNLFNSJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-2-4-13(5-3-1)16-11-19(21-14-6-7-14)24-20(23-16)22-15-8-9-17-18(10-15)26-12-25-17/h1-5,8-11,14H,6-7,12H2,(H2,21,22,23,24).
What are the key properties of 2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine has a molecular weight of 346.39 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-yl)-4-N-cyclopropyl-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112933059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).