N-(1,3-benzodioxol-5-ylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide

C16H18N4O3 — CID 109338668

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
SMILESCC(C)Nc1cc(C(=O)NCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C16H18N4O3/c1-10(2)20-15-6-12(18-8-19-15)16(21)17-7-11-3-4-13-14(5-11)23-9-22-13/h3-6,8,10H,7,9H2,1-2H3,(H,17,21)(H,18,19,20)
InChIKeyVMVLPEGRGDOBPK-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.96
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide (PubChem CID 109338668) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
PubChem CID109338668
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
SMILESCC(C)Nc1cc(C(=O)NCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C16H18N4O3/c1-10(2)20-15-6-12(18-8-19-15)16(21)17-7-11-3-4-13-14(5-11)23-9-22-13/h3-6,8,10H,7,9H2,1-2H3,(H,17,21)(H,18,19,20)
InChIKeyVMVLPEGRGDOBPK-UHFFFAOYSA-N
XLogP1.96
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-6-(cycloheptylamino)pyrimidine-4-carboxamide
CID 109349324
N-(1,3-benzodioxol-5-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338799
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109349139
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 10224224
6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide
CID 109349254
2-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-2,5-dicarboxamide
CID 1294350
N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethylamino)pyridine-2-carboxamide
CID 109210757
N-(1,3-benzodioxol-5-ylmethyl)-6-(N-ethyl-3-methylanilino)pyrimidine-4-carboxamide
CID 109349378
N-(1,3-benzodioxol-5-yl)-6-(butan-2-ylamino)pyrimidine-4-carboxamide
CID 109340735
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide (CID 109338668) is N-(1,3-benzodioxol-5-ylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide is CC(C)Nc1cc(C(=O)NCc2ccc3c(c2)OCO3)ncn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide?
The InChIKey is VMVLPEGRGDOBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-10(2)20-15-6-12(18-8-19-15)16(21)17-7-11-3-4-13-14(5-11)23-9-22-13/h3-6,8,10H,7,9H2,1-2H3,(H,17,21)(H,18,19,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide has a molecular weight of 314.35 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109338668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).