4-[[1-[1-[4-(cyclopentylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]ethyl]azetidin-3-yl]methyl]benzamide

C23H30N6O2 — CID 145129151

IUPAC4-[[1-[1-[4-(cyclopentylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]ethyl]azetidin-3-yl]methyl]benzamide
SMILES[H]/N=C/c1c(NC2CCCC2)nc(C(C)N2CC(Cc3ccc(C(N)=O)cc3)C2)[nH]c1=O
InChIInChI=1S/C23H30N6O2/c1-14(29-12-16(13-29)10-15-6-8-17(9-7-15)20(25)30)21-27-22(19(11-24)23(31)28-21)26-18-4-2-3-5-18/h6-9,11,14,16,18,24H,2-5,10,12-13H2,1H3,(H2,25,30)(H2,26,27,28,31)/b24-11+
InChIKeyYHAHTSMAPGTGLW-BHGWPJFGSA-N
MW422.53 g/mol
LogP2.46
Rot. Bonds8

About 4-[[1-[1-[4-(cyclopentylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]ethyl]azetidin-3-yl]methyl]benzamide

4-[[1-[1-[4-(cyclopentylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]ethyl]azetidin-3-yl]methyl]benzamide (PubChem CID 145129151) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[[1-[1-[4-(cyclopentylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]ethyl]azetidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[1-[1-[4-(cyclopentylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]ethyl]azetidin-3-yl]methyl]benzamide
PubChem CID145129151
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name4-[[1-[1-[4-(cyclopentylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]ethyl]azetidin-3-yl]methyl]benzamide
SMILES[H]/N=C/c1c(NC2CCCC2)nc(C(C)N2CC(Cc3ccc(C(N)=O)cc3)C2)[nH]c1=O
InChIInChI=1S/C23H30N6O2/c1-14(29-12-16(13-29)10-15-6-8-17(9-7-15)20(25)30)21-27-22(19(11-24)23(31)28-21)26-18-4-2-3-5-18/h6-9,11,14,16,18,24H,2-5,10,12-13H2,1H3,(H2,25,30)(H2,26,27,28,31)/b24-11+
InChIKeyYHAHTSMAPGTGLW-BHGWPJFGSA-N
XLogP2.46
TPSA127.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-[4-(cyclopentylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]ethyl]azetidin-3-yl]methyl]benzamide?
The IUPAC name of 4-[[1-[1-[4-(cyclopentylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]ethyl]azetidin-3-yl]methyl]benzamide (CID 145129151) is 4-[[1-[1-[4-(cyclopentylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]ethyl]azetidin-3-yl]methyl]benzamide.
What is the SMILES notation for 4-[[1-[1-[4-(cyclopentylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]ethyl]azetidin-3-yl]methyl]benzamide?
The canonical SMILES for 4-[[1-[1-[4-(cyclopentylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]ethyl]azetidin-3-yl]methyl]benzamide is [H]/N=C/c1c(NC2CCCC2)nc(C(C)N2CC(Cc3ccc(C(N)=O)cc3)C2)[nH]c1=O.
What is the InChIKey of 4-[[1-[1-[4-(cyclopentylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]ethyl]azetidin-3-yl]methyl]benzamide?
The InChIKey is YHAHTSMAPGTGLW-BHGWPJFGSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-14(29-12-16(13-29)10-15-6-8-17(9-7-15)20(25)30)21-27-22(19(11-24)23(31)28-21)26-18-4-2-3-5-18/h6-9,11,14,16,18,24H,2-5,10,12-13H2,1H3,(H2,25,30)(H2,26,27,28,31)/b24-11+.
What are the key properties of 4-[[1-[1-[4-(cyclopentylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]ethyl]azetidin-3-yl]methyl]benzamide?
4-[[1-[1-[4-(cyclopentylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]ethyl]azetidin-3-yl]methyl]benzamide has a molecular weight of 422.53 g/mol, XLogP of 2.46, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[1-[4-(cyclopentylamino)-5-methanimidoyl-6-oxo-1H-pyrimidin-2-yl]ethyl]azetidin-3-yl]methyl]benzamide is sourced from PubChem (CID 145129151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).