N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide

C18H22N4O3 — CID 109258193

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide
SMILESCCCCCNc1ncc(C(=O)NCc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C18H22N4O3/c1-2-3-4-7-19-18-21-10-14(11-22-18)17(23)20-9-13-5-6-15-16(8-13)25-12-24-15/h5-6,8,10-11H,2-4,7,9,12H2,1H3,(H,20,23)(H,19,21,22)
InChIKeyBPCVDQLLFCBRKV-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.74
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide (PubChem CID 109258193) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide
PubChem CID109258193
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide
SMILESCCCCCNc1ncc(C(=O)NCc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C18H22N4O3/c1-2-3-4-7-19-18-21-10-14(11-22-18)17(23)20-9-13-5-6-15-16(8-13)25-12-24-15/h5-6,8,10-11H,2-4,7,9,12H2,1H3,(H,20,23)(H,19,21,22)
InChIKeyBPCVDQLLFCBRKV-UHFFFAOYSA-N
XLogP2.74
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.74
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-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxypropylamino)pyrimidine-5-carboxamide
CID 109251873
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256217
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-morpholin-4-ylethylamino)pyrimidine-5-carboxamide
CID 109253190
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(ethylamino)pyrimidine-5-carboxamide
CID 72924871
N-(1,3-benzodioxol-5-ylmethyl)-2-(dipropylamino)pyrimidine-5-carboxamide
CID 109258197
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-pentylpyridine-2,4-dicarboxamide
CID 109086973
N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide
CID 5104901
2-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-2,5-dicarboxamide
CID 1294350
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-ylmethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 72901757
2-(3-acetylanilino)-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-5-carboxamide
CID 109258234

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide (CID 109258193) is N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide is CCCCCNc1ncc(C(=O)NCc2ccc3c(c2)OCO3)cn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide?
The InChIKey is BPCVDQLLFCBRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-2-3-4-7-19-18-21-10-14(11-22-18)17(23)20-9-13-5-6-15-16(8-13)25-12-24-15/h5-6,8,10-11H,2-4,7,9,12H2,1H3,(H,20,23)(H,19,21,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(pentylamino)pyrimidine-5-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 2.74, 8 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)-2-(pentylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109258193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).