6-(1,3-benzodioxol-5-ylamino)-N-cyclopropyl-2-methylpyrimidine-4-carboxamide

C16H16N4O3 — CID 109361128

IUPAC6-(1,3-benzodioxol-5-ylamino)-N-cyclopropyl-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc3c(c2)OCO3)cc(C(=O)NC2CC2)n1
InChIInChI=1S/C16H16N4O3/c1-9-17-12(16(21)20-10-2-3-10)7-15(18-9)19-11-4-5-13-14(6-11)23-8-22-13/h4-7,10H,2-3,8H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyQAUBNWRATZKSTI-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.15
Rot. Bonds4

About 6-(1,3-benzodioxol-5-ylamino)-N-cyclopropyl-2-methylpyrimidine-4-carboxamide

6-(1,3-benzodioxol-5-ylamino)-N-cyclopropyl-2-methylpyrimidine-4-carboxamide (PubChem CID 109361128) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylamino)-N-cyclopropyl-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylamino)-N-cyclopropyl-2-methylpyrimidine-4-carboxamide
PubChem CID109361128
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name6-(1,3-benzodioxol-5-ylamino)-N-cyclopropyl-2-methylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2ccc3c(c2)OCO3)cc(C(=O)NC2CC2)n1
InChIInChI=1S/C16H16N4O3/c1-9-17-12(16(21)20-10-2-3-10)7-15(18-9)19-11-4-5-13-14(6-11)23-8-22-13/h4-7,10H,2-3,8H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyQAUBNWRATZKSTI-UHFFFAOYSA-N
XLogP2.15
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-2-methylpyrimidine-4-carboxamide
CID 109372493
N-(1,3-benzodioxol-5-yl)-2-methyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 112848247
6-(1,3-benzodioxol-5-ylamino)-N-(2,4-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112848902
6-(3-bromo-4-methylanilino)-N-cyclopentyl-2-methylpyrimidine-4-carboxamide
CID 109363363
6-(1,3-benzodioxol-5-ylamino)-2-methyl-N-(2-morpholin-4-ylethyl)pyrimidine-4-carboxamide
CID 109366542
6-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112850220
6-(1,3-benzodioxol-5-ylamino)-2-methyl-N,N-dipropylpyrimidine-4-carboxamide
CID 112847620
6-(1,3-benzodioxol-5-ylamino)-N-[(2-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369733
N-cyclopentyl-6-(3,4-difluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 109363428
N-cyclopropyl-6-(2,6-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 109361061
N-cyclopropyl-2-methyl-6-[4-(4-methylpiperidin-1-yl)anilino]pyrimidine-4-carboxamide
CID 109361116
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849965

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylamino)-N-cyclopropyl-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-ylamino)-N-cyclopropyl-2-methylpyrimidine-4-carboxamide (CID 109361128) is 6-(1,3-benzodioxol-5-ylamino)-N-cyclopropyl-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylamino)-N-cyclopropyl-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylamino)-N-cyclopropyl-2-methylpyrimidine-4-carboxamide is Cc1nc(Nc2ccc3c(c2)OCO3)cc(C(=O)NC2CC2)n1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylamino)-N-cyclopropyl-2-methylpyrimidine-4-carboxamide?
The InChIKey is QAUBNWRATZKSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-9-17-12(16(21)20-10-2-3-10)7-15(18-9)19-11-4-5-13-14(6-11)23-8-22-13/h4-7,10H,2-3,8H2,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 6-(1,3-benzodioxol-5-ylamino)-N-cyclopropyl-2-methylpyrimidine-4-carboxamide?
6-(1,3-benzodioxol-5-ylamino)-N-cyclopropyl-2-methylpyrimidine-4-carboxamide has a molecular weight of 312.33 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylamino)-N-cyclopropyl-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109361128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).