5-chloro-4-(4-hydroxypentan-2-ylamino)-1H-pyrimidin-6-one

C9H14ClN3O2 — CID 136976757

IUPAC5-chloro-4-(4-hydroxypentan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(O)CC(C)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O2/c1-5(3-6(2)14)13-8-7(10)9(15)12-4-11-8/h4-6,14H,3H2,1-2H3,(H2,11,12,13,15)
InChIKeySXAOSJVPXROKEO-UHFFFAOYSA-N
MW231.68 g/mol
LogP0.99
Rot. Bonds4

About 5-chloro-4-(4-hydroxypentan-2-ylamino)-1H-pyrimidin-6-one

5-chloro-4-(4-hydroxypentan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136976757) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is 5-chloro-4-(4-hydroxypentan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(4-hydroxypentan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136976757
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Name5-chloro-4-(4-hydroxypentan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(O)CC(C)Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C9H14ClN3O2/c1-5(3-6(2)14)13-8-7(10)9(15)12-4-11-8/h4-6,14H,3H2,1-2H3,(H2,11,12,13,15)
InChIKeySXAOSJVPXROKEO-UHFFFAOYSA-N
XLogP0.99
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-hydroxypentan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(4-hydroxypentan-2-ylamino)-1H-pyrimidin-6-one (CID 136976757) is 5-chloro-4-(4-hydroxypentan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(4-hydroxypentan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(4-hydroxypentan-2-ylamino)-1H-pyrimidin-6-one is CC(O)CC(C)Nc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(4-hydroxypentan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is SXAOSJVPXROKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c1-5(3-6(2)14)13-8-7(10)9(15)12-4-11-8/h4-6,14H,3H2,1-2H3,(H2,11,12,13,15).
What are the key properties of 5-chloro-4-(4-hydroxypentan-2-ylamino)-1H-pyrimidin-6-one?
5-chloro-4-(4-hydroxypentan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 231.68 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-hydroxypentan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136976757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).