6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide

C18H22N4O3 — CID 109349254

IUPAC6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide
SMILESCCCCCNC(=O)c1cc(NCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C18H22N4O3/c1-2-3-4-7-19-18(23)14-9-17(22-11-21-14)20-10-13-5-6-15-16(8-13)25-12-24-15/h5-6,8-9,11H,2-4,7,10,12H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyJDNBCTDPMRJNNO-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.74
Rot. Bonds8

About 6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide

6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide (PubChem CID 109349254) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide
PubChem CID109349254
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide
SMILESCCCCCNC(=O)c1cc(NCc2ccc3c(c2)OCO3)ncn1
InChIInChI=1S/C18H22N4O3/c1-2-3-4-7-19-18(23)14-9-17(22-11-21-14)20-10-13-5-6-15-16(8-13)25-12-24-15/h5-6,8-9,11H,2-4,7,10,12H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyJDNBCTDPMRJNNO-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

6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109349139
6-[(4-chlorophenyl)methylamino]-N-pentylpyrimidine-4-carboxamide
CID 109348691
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-pentylpyridine-2,4-dicarboxamide
CID 109086973
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
N-(1,3-benzodioxol-5-ylmethyl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338668
6-(1,3-benzodioxol-5-ylmethylamino)-N-propylpyridine-2-carboxamide
CID 117090083
5-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]pyrazine-2-carboxamide
CID 109277751
5-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)pyrazine-2-carboxamide
CID 109276045
6-(1,3-benzodioxol-5-ylmethylamino)-N-[3-(dimethylamino)propyl]-2-methylpyrimidine-4-carboxamide
CID 109366722
6-(1,3-benzodioxol-5-ylmethylamino)-N-(2-methoxyphenyl)pyrimidine-4-carboxamide
CID 109349289
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-cyanophenyl)pyrimidine-4-carboxamide
CID 109349305
N-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109340166

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide (CID 109349254) is 6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide is CCCCCNC(=O)c1cc(NCc2ccc3c(c2)OCO3)ncn1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide?
The InChIKey is JDNBCTDPMRJNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-2-3-4-7-19-18(23)14-9-17(22-11-21-14)20-10-13-5-6-15-16(8-13)25-12-24-15/h5-6,8-9,11H,2-4,7,10,12H2,1H3,(H,19,23)(H,20,21,22).
What are the key properties of 6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide?
6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-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 6-(1,3-benzodioxol-5-ylmethylamino)-N-pentylpyrimidine-4-carboxamide is sourced from PubChem (CID 109349254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).