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

C11H18ClN3OS — CID 136964287

IUPAC5-chloro-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
SMILESCSCCCCCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H18ClN3OS/c1-17-7-5-3-2-4-6-13-10-9(12)11(16)15-8-14-10/h8H,2-7H2,1H3,(H2,13,14,15,16)
InChIKeyBNCUEJPVOLADPC-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.76
Rot. Bonds8

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

5-chloro-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one (PubChem CID 136964287) has the molecular formula C11H18ClN3OS and a molecular weight of 275.80 g/mol. Its IUPAC name is 5-chloro-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
PubChem CID136964287
Molecular FormulaC11H18ClN3OS
Molecular Weight275.80 g/mol
Exact Mass275.09
IUPAC Name5-chloro-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
SMILESCSCCCCCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H18ClN3OS/c1-17-7-5-3-2-4-6-13-10-9(12)11(16)15-8-14-10/h8H,2-7H2,1H3,(H2,13,14,15,16)
InChIKeyBNCUEJPVOLADPC-UHFFFAOYSA-N
XLogP2.76
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.76
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
5-iodo-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
CID 136723621
4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
CID 136723623
5-chloro-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730579
4-(6-aminohexylamino)-5-chloro-1H-pyrimidin-6-one
CID 136755778
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
5-chloro-4-[(2-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136778313
5-chloro-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136778323

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one (CID 136964287) is 5-chloro-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one is CSCCCCCCNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one?
The InChIKey is BNCUEJPVOLADPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3OS/c1-17-7-5-3-2-4-6-13-10-9(12)11(16)15-8-14-10/h8H,2-7H2,1H3,(H2,13,14,15,16).
What are the key properties of 5-chloro-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one?
5-chloro-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one has a molecular weight of 275.80 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136964287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).