5-chloro-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one

C10H16ClN3OS — CID 136896823

IUPAC5-chloro-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
SMILESCSCCCCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H16ClN3OS/c1-16-6-4-2-3-5-12-9-8(11)10(15)14-7-13-9/h7H,2-6H2,1H3,(H2,12,13,14,15)
InChIKeyDELRQDUDUOACCT-UHFFFAOYSA-N
MW261.78 g/mol
LogP2.37
Rot. Bonds7

About 5-chloro-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one

5-chloro-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one (PubChem CID 136896823) has the molecular formula C10H16ClN3OS and a molecular weight of 261.78 g/mol. Its IUPAC name is 5-chloro-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
PubChem CID136896823
Molecular FormulaC10H16ClN3OS
Molecular Weight261.78 g/mol
Exact Mass261.07
IUPAC Name5-chloro-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
SMILESCSCCCCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H16ClN3OS/c1-16-6-4-2-3-5-12-9-8(11)10(15)14-7-13-9/h7H,2-6H2,1H3,(H2,12,13,14,15)
InChIKeyDELRQDUDUOACCT-UHFFFAOYSA-N
XLogP2.37
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.78
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754008
4-butan-2-ylsulfanyl-5-chloro-1H-pyrimidin-6-one
CID 114791053
4-butylsulfanyl-5-chloro-1H-pyrimidin-6-one
CID 114791096
5-iodo-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
CID 136723621
4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
CID 136723623
5-chloro-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726593
5-chloro-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730579
5-chloro-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136762577
5-chloro-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one
CID 136762586
5-chloro-4-[(1-methylsulfanylcyclobutyl)methylamino]-1H-pyrimidin-6-one
CID 136762595
5-chloro-4-[(1-methylsulfanylcyclopentyl)methylamino]-1H-pyrimidin-6-one
CID 136762603
5-chloro-4-[(1-methylsulfanylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136762613

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one (CID 136896823) is 5-chloro-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one is CSCCCCCNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one?
The InChIKey is DELRQDUDUOACCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3OS/c1-16-6-4-2-3-5-12-9-8(11)10(15)14-7-13-9/h7H,2-6H2,1H3,(H2,12,13,14,15).
What are the key properties of 5-chloro-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one?
5-chloro-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one has a molecular weight of 261.78 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136896823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).