5-chloro-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one

C9H13ClN4O — CID 136978823

IUPAC5-chloro-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCNC2)c1Cl
InChIInChI=1S/C9H13ClN4O/c10-7-8(13-5-14-9(7)15)12-4-6-1-2-11-3-6/h5-6,11H,1-4H2,(H2,12,13,14,15)
InChIKeyBWQMXWZKWYTUGB-UHFFFAOYSA-N
MW228.68 g/mol
LogP0.44
Rot. Bonds3

About 5-chloro-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one

5-chloro-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one (PubChem CID 136978823) has the molecular formula C9H13ClN4O and a molecular weight of 228.68 g/mol. Its IUPAC name is 5-chloro-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one
PubChem CID136978823
Molecular FormulaC9H13ClN4O
Molecular Weight228.68 g/mol
Exact Mass228.08
IUPAC Name5-chloro-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCNC2)c1Cl
InChIInChI=1S/C9H13ClN4O/c10-7-8(13-5-14-9(7)15)12-4-6-1-2-11-3-6/h5-6,11H,1-4H2,(H2,12,13,14,15)
InChIKeyBWQMXWZKWYTUGB-UHFFFAOYSA-N
XLogP0.44
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-iodo-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136978824
4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-chloro-1H-pyrimidin-6-one
CID 136980157
5-chloro-4-(oxolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136974507
5-chloro-4-[(3-hydroxycyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136823134
5-bromo-4-(piperidin-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136977748
5-chloro-4-(2-pyrrolidin-3-ylethoxy)-1H-pyrimidin-6-one
CID 114796574
5-chloro-4-[[2-(chloromethyl)cyclopentyl]methylamino]-1H-pyrimidin-6-one
CID 136971931
5-chloro-4-(2-cyclopentylethylamino)-1H-pyrimidin-6-one
CID 136974194
5-amino-4-(2-pyrrolidin-3-ylethylamino)-1H-pyrimidin-6-one
CID 136978128
5-bromo-4-(2-pyrrolidin-3-ylethylamino)-1H-pyrimidin-6-one
CID 136978124
5-chloro-4-(cyclobutylamino)-1H-pyrimidin-6-one
CID 136975373
5-chloro-4-[2-(4-methylcyclohexyl)ethylamino]-1H-pyrimidin-6-one
CID 136975879

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one (CID 136978823) is 5-chloro-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2CCNC2)c1Cl.
What is the InChIKey of 5-chloro-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one?
The InChIKey is BWQMXWZKWYTUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O/c10-7-8(13-5-14-9(7)15)12-4-6-1-2-11-3-6/h5-6,11H,1-4H2,(H2,12,13,14,15).
What are the key properties of 5-chloro-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one?
5-chloro-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one has a molecular weight of 228.68 g/mol, XLogP of 0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136978823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).