2-(cyclopentylmethyl)-4-[(2,2-dimethyloxan-4-yl)amino]-5-methanimidoyl-1H-pyrimidin-6-one

C18H28N4O2 — CID 143871152

IUPAC2-(cyclopentylmethyl)-4-[(2,2-dimethyloxan-4-yl)amino]-5-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOC(C)(C)C2)nc(CC2CCCC2)[nH]c1=O
InChIInChI=1S/C18H28N4O2/c1-18(2)10-13(7-8-24-18)20-16-14(11-19)17(23)22-15(21-16)9-12-5-3-4-6-12/h11-13,19H,3-10H2,1-2H3,(H2,20,21,22,23)/b19-11+
InChIKeyPGNFPWUKYWAMOQ-YBFXNURJSA-N
MW332.45 g/mol
LogP2.87
Rot. Bonds5

About 2-(cyclopentylmethyl)-4-[(2,2-dimethyloxan-4-yl)amino]-5-methanimidoyl-1H-pyrimidin-6-one

2-(cyclopentylmethyl)-4-[(2,2-dimethyloxan-4-yl)amino]-5-methanimidoyl-1H-pyrimidin-6-one (PubChem CID 143871152) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-(cyclopentylmethyl)-4-[(2,2-dimethyloxan-4-yl)amino]-5-methanimidoyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(cyclopentylmethyl)-4-[(2,2-dimethyloxan-4-yl)amino]-5-methanimidoyl-1H-pyrimidin-6-one
PubChem CID143871152
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name2-(cyclopentylmethyl)-4-[(2,2-dimethyloxan-4-yl)amino]-5-methanimidoyl-1H-pyrimidin-6-one
SMILES[H]/N=C/c1c(NC2CCOC(C)(C)C2)nc(CC2CCCC2)[nH]c1=O
InChIInChI=1S/C18H28N4O2/c1-18(2)10-13(7-8-24-18)20-16-14(11-19)17(23)22-15(21-16)9-12-5-3-4-6-12/h11-13,19H,3-10H2,1-2H3,(H2,20,21,22,23)/b19-11+
InChIKeyPGNFPWUKYWAMOQ-YBFXNURJSA-N
XLogP2.87
TPSA90.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-(cyclopentylmethyl)-4-[(2,2-dimethyloxan-4-yl)amino]-5-methanimidoyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(cyclopentylmethyl)-4-[(2,2-dimethyloxan-4-yl)amino]-5-methanimidoyl-1H-pyrimidin-6-one (CID 143871152) is 2-(cyclopentylmethyl)-4-[(2,2-dimethyloxan-4-yl)amino]-5-methanimidoyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(cyclopentylmethyl)-4-[(2,2-dimethyloxan-4-yl)amino]-5-methanimidoyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(cyclopentylmethyl)-4-[(2,2-dimethyloxan-4-yl)amino]-5-methanimidoyl-1H-pyrimidin-6-one is [H]/N=C/c1c(NC2CCOC(C)(C)C2)nc(CC2CCCC2)[nH]c1=O.
What is the InChIKey of 2-(cyclopentylmethyl)-4-[(2,2-dimethyloxan-4-yl)amino]-5-methanimidoyl-1H-pyrimidin-6-one?
The InChIKey is PGNFPWUKYWAMOQ-YBFXNURJSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-18(2)10-13(7-8-24-18)20-16-14(11-19)17(23)22-15(21-16)9-12-5-3-4-6-12/h11-13,19H,3-10H2,1-2H3,(H2,20,21,22,23)/b19-11+.
What are the key properties of 2-(cyclopentylmethyl)-4-[(2,2-dimethyloxan-4-yl)amino]-5-methanimidoyl-1H-pyrimidin-6-one?
2-(cyclopentylmethyl)-4-[(2,2-dimethyloxan-4-yl)amino]-5-methanimidoyl-1H-pyrimidin-6-one has a molecular weight of 332.45 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethyl)-4-[(2,2-dimethyloxan-4-yl)amino]-5-methanimidoyl-1H-pyrimidin-6-one is sourced from PubChem (CID 143871152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).