N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide

C19H24N4O3 — CID 112846783

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide
SMILESCCCCCNc1cc(C(=O)Nc2ccc3c(c2)OCCO3)nc(C)n1
InChIInChI=1S/C19H24N4O3/c1-3-4-5-8-20-18-12-15(21-13(2)22-18)19(24)23-14-6-7-16-17(11-14)26-10-9-25-16/h6-7,11-12H,3-5,8-10H2,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyMUAVWTAJPGBFBB-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.41
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide (PubChem CID 112846783) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide
PubChem CID112846783
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide
SMILESCCCCCNc1cc(C(=O)Nc2ccc3c(c2)OCCO3)nc(C)n1
InChIInChI=1S/C19H24N4O3/c1-3-4-5-8-20-18-12-15(21-13(2)22-18)19(24)23-14-6-7-16-17(11-14)26-10-9-25-16/h6-7,11-12H,3-5,8-10H2,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyMUAVWTAJPGBFBB-UHFFFAOYSA-N
XLogP3.41
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(propylamino)pyrimidine-4-carboxamide
CID 109360146
6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109339973
N-(3,4-difluorophenyl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide
CID 112846806
2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-4-carboxamide
CID 109320582
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(4-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide
CID 109369835
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112849103
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849463
6-(butylamino)-N-(4-chlorophenyl)-2-methylpyrimidine-4-carboxamide
CID 109361659
N-(4-bromophenyl)-6-(butylamino)-2-methylpyrimidine-4-carboxamide
CID 109361668
2-methyl-6-(pentylamino)-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 112846753
N-(3-methoxyphenyl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide
CID 112846747
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 N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide (CID 112846783) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide is CCCCCNc1cc(C(=O)Nc2ccc3c(c2)OCCO3)nc(C)n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide?
The InChIKey is MUAVWTAJPGBFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-3-4-5-8-20-18-12-15(21-13(2)22-18)19(24)23-14-6-7-16-17(11-14)26-10-9-25-16/h6-7,11-12H,3-5,8-10H2,1-2H3,(H,23,24)(H,20,21,22).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 112846783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).