2-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one

C7H11ClN4O2 — CID 127009310

IUPAC2-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESNCC(O)CNc1ncc(Cl)c(=O)[nH]1
InChIInChI=1S/C7H11ClN4O2/c8-5-3-11-7(12-6(5)14)10-2-4(13)1-9/h3-4,13H,1-2,9H2,(H2,10,11,12,14)
InChIKeyRDHBTZKHZICMJJ-UHFFFAOYSA-N
MW218.64 g/mol
LogP-0.85
Rot. Bonds4

About 2-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one

2-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one (PubChem CID 127009310) has the molecular formula C7H11ClN4O2 and a molecular weight of 218.64 g/mol. Its IUPAC name is 2-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one
PubChem CID127009310
Molecular FormulaC7H11ClN4O2
Molecular Weight218.64 g/mol
Exact Mass218.06
IUPAC Name2-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESNCC(O)CNc1ncc(Cl)c(=O)[nH]1
InChIInChI=1S/C7H11ClN4O2/c8-5-3-11-7(12-6(5)14)10-2-4(13)1-9/h3-4,13H,1-2,9H2,(H2,10,11,12,14)
InChIKeyRDHBTZKHZICMJJ-UHFFFAOYSA-N
XLogP-0.85
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one (CID 127009310) is 2-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one is NCC(O)CNc1ncc(Cl)c(=O)[nH]1.
What is the InChIKey of 2-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is RDHBTZKHZICMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN4O2/c8-5-3-11-7(12-6(5)14)10-2-4(13)1-9/h3-4,13H,1-2,9H2,(H2,10,11,12,14).
What are the key properties of 2-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one?
2-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 218.64 g/mol, XLogP of -0.85, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 127009310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).