4-(cyclopentylamino)-6-[(4-hydroxy-1-methoxybutyl)amino]-5-methanimidoylpyrimidine-2-carbonitrile;2-methoxypropan-2-ol

C20H34N6O4 — CID 142446171

IUPAC4-(cyclopentylamino)-6-[(4-hydroxy-1-methoxybutyl)amino]-5-methanimidoylpyrimidine-2-carbonitrile;2-methoxypropan-2-ol
SMILESCOC(C)(C)O.[H]/N=C/c1c(NC2CCCC2)nc(C#N)nc1NC(CCCO)OC
InChIInChI=1S/C16H24N6O2.C4H10O2/c1-24-14(7-4-8-23)22-16-12(9-17)15(20-13(10-18)21-16)19-11-5-2-3-6-11;1-4(2,5)6-3/h9,11,14,17,23H,2-8H2,1H3,(H2,19,20,21,22);5H,1-3H3/b17-9+;
InChIKeyUHPAJCMIBRVRNY-WWIHJBQESA-N
MW422.53 g/mol
LogP2.22
Rot. Bonds10

About 4-(cyclopentylamino)-6-[(4-hydroxy-1-methoxybutyl)amino]-5-methanimidoylpyrimidine-2-carbonitrile;2-methoxypropan-2-ol

4-(cyclopentylamino)-6-[(4-hydroxy-1-methoxybutyl)amino]-5-methanimidoylpyrimidine-2-carbonitrile;2-methoxypropan-2-ol (PubChem CID 142446171) has the molecular formula C20H34N6O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-(cyclopentylamino)-6-[(4-hydroxy-1-methoxybutyl)amino]-5-methanimidoylpyrimidine-2-carbonitrile;2-methoxypropan-2-ol.

Molecular Properties

Compound Name4-(cyclopentylamino)-6-[(4-hydroxy-1-methoxybutyl)amino]-5-methanimidoylpyrimidine-2-carbonitrile;2-methoxypropan-2-ol
PubChem CID142446171
Molecular FormulaC20H34N6O4
Molecular Weight422.53 g/mol
Exact Mass422.26
IUPAC Name4-(cyclopentylamino)-6-[(4-hydroxy-1-methoxybutyl)amino]-5-methanimidoylpyrimidine-2-carbonitrile;2-methoxypropan-2-ol
SMILESCOC(C)(C)O.[H]/N=C/c1c(NC2CCCC2)nc(C#N)nc1NC(CCCO)OC
InChIInChI=1S/C16H24N6O2.C4H10O2/c1-24-14(7-4-8-23)22-16-12(9-17)15(20-13(10-18)21-16)19-11-5-2-3-6-11;1-4(2,5)6-3/h9,11,14,17,23H,2-8H2,1H3,(H2,19,20,21,22);5H,1-3H3/b17-9+;
InChIKeyUHPAJCMIBRVRNY-WWIHJBQESA-N
XLogP2.22
TPSA156.40 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylamino)-6-[(4-hydroxy-1-methoxybutyl)amino]-5-methanimidoylpyrimidine-2-carbonitrile;2-methoxypropan-2-ol?
The IUPAC name of 4-(cyclopentylamino)-6-[(4-hydroxy-1-methoxybutyl)amino]-5-methanimidoylpyrimidine-2-carbonitrile;2-methoxypropan-2-ol (CID 142446171) is 4-(cyclopentylamino)-6-[(4-hydroxy-1-methoxybutyl)amino]-5-methanimidoylpyrimidine-2-carbonitrile;2-methoxypropan-2-ol.
What is the SMILES notation for 4-(cyclopentylamino)-6-[(4-hydroxy-1-methoxybutyl)amino]-5-methanimidoylpyrimidine-2-carbonitrile;2-methoxypropan-2-ol?
The canonical SMILES for 4-(cyclopentylamino)-6-[(4-hydroxy-1-methoxybutyl)amino]-5-methanimidoylpyrimidine-2-carbonitrile;2-methoxypropan-2-ol is COC(C)(C)O.[H]/N=C/c1c(NC2CCCC2)nc(C#N)nc1NC(CCCO)OC.
What is the InChIKey of 4-(cyclopentylamino)-6-[(4-hydroxy-1-methoxybutyl)amino]-5-methanimidoylpyrimidine-2-carbonitrile;2-methoxypropan-2-ol?
The InChIKey is UHPAJCMIBRVRNY-WWIHJBQESA-N. The full InChI is InChI=1S/C16H24N6O2.C4H10O2/c1-24-14(7-4-8-23)22-16-12(9-17)15(20-13(10-18)21-16)19-11-5-2-3-6-11;1-4(2,5)6-3/h9,11,14,17,23H,2-8H2,1H3,(H2,19,20,21,22);5H,1-3H3/b17-9+;.
What are the key properties of 4-(cyclopentylamino)-6-[(4-hydroxy-1-methoxybutyl)amino]-5-methanimidoylpyrimidine-2-carbonitrile;2-methoxypropan-2-ol?
4-(cyclopentylamino)-6-[(4-hydroxy-1-methoxybutyl)amino]-5-methanimidoylpyrimidine-2-carbonitrile;2-methoxypropan-2-ol has a molecular weight of 422.53 g/mol, XLogP of 2.22, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-6-[(4-hydroxy-1-methoxybutyl)amino]-5-methanimidoylpyrimidine-2-carbonitrile;2-methoxypropan-2-ol is sourced from PubChem (CID 142446171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).