1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(chloromethyl)pyrrolidin-2-one

C12H13ClN6O2 — CID 168509271

IUPAC1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(chloromethyl)pyrrolidin-2-one
SMILESNc1nc(N2CC(CCl)CC2=O)nc2ncc(CO)nc12
InChIInChI=1S/C12H13ClN6O2/c13-2-6-1-8(21)19(4-6)12-17-10(14)9-11(18-12)15-3-7(5-20)16-9/h3,6,20H,1-2,4-5H2,(H2,14,15,17,18)
InChIKeySGINBDKZJIZJAC-UHFFFAOYSA-N
MW308.73 g/mol
LogP0.09
Rot. Bonds3

About 1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(chloromethyl)pyrrolidin-2-one

1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168509271) has the molecular formula C12H13ClN6O2 and a molecular weight of 308.73 g/mol. Its IUPAC name is 1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168509271
Molecular FormulaC12H13ClN6O2
Molecular Weight308.73 g/mol
Exact Mass308.08
IUPAC Name1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(chloromethyl)pyrrolidin-2-one
SMILESNc1nc(N2CC(CCl)CC2=O)nc2ncc(CO)nc12
InChIInChI=1S/C12H13ClN6O2/c13-2-6-1-8(21)19(4-6)12-17-10(14)9-11(18-12)15-3-7(5-20)16-9/h3,6,20H,1-2,4-5H2,(H2,14,15,17,18)
InChIKeySGINBDKZJIZJAC-UHFFFAOYSA-N
XLogP0.09
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671952
1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(aminomethyl)pyrrolidin-2-one
CID 168661062
1-(6-amino-7H-purin-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663911
1-(2-amino-6-chloro-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508785
1-(5-amino-2-chloropyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509113
1-(6-chloro-7H-purin-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663822
1-[3-amino-5-(hydroxymethyl)phenyl]-4-(chloromethyl)pyrrolidin-2-one
CID 168509338
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-1H-1,2,4-triazole-5-carboxylic acid
CID 168509602
4-(chloromethyl)-1-(5-chloroquinazolin-2-yl)pyrrolidin-2-one
CID 168509673
1-(2-amino-7H-purin-6-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509263
1-(6-amino-2-methylsulfanylpyrimidin-4-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507627
1-(3-amino-2,5-dibromo-4-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508541

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(chloromethyl)pyrrolidin-2-one (CID 168509271) is 1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(chloromethyl)pyrrolidin-2-one is Nc1nc(N2CC(CCl)CC2=O)nc2ncc(CO)nc12.
What is the InChIKey of 1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is SGINBDKZJIZJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6O2/c13-2-6-1-8(21)19(4-6)12-17-10(14)9-11(18-12)15-3-7(5-20)16-9/h3,6,20H,1-2,4-5H2,(H2,14,15,17,18).
What are the key properties of 1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(chloromethyl)pyrrolidin-2-one?
1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 308.73 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-6-(hydroxymethyl)pteridin-2-yl]-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168509271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).