4-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one

C7H11ClN4O2 — CID 137273201

IUPAC4-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESNCC(O)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C7H11ClN4O2/c8-5-6(10-2-4(13)1-9)11-3-12-7(5)14/h3-4,13H,1-2,9H2,(H2,10,11,12,14)
InChIKeyYVHQOMSGVZWPNO-UHFFFAOYSA-N
MW218.64 g/mol
LogP-0.85
Rot. Bonds4

About 4-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one

4-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one (PubChem CID 137273201) has the molecular formula C7H11ClN4O2 and a molecular weight of 218.64 g/mol. Its IUPAC name is 4-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one
PubChem CID137273201
Molecular FormulaC7H11ClN4O2
Molecular Weight218.64 g/mol
Exact Mass218.06
IUPAC Name4-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one
SMILESNCC(O)CNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C7H11ClN4O2/c8-5-6(10-2-4(13)1-9)11-3-12-7(5)14/h3-4,13H,1-2,9H2,(H2,10,11,12,14)
InChIKeyYVHQOMSGVZWPNO-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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Related Compounds

5-chloro-4-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790772
5-chloro-4-[(3,3-difluoro-2-hydroxypropyl)amino]-1H-pyrimidin-6-one
CID 136790784
2-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 127009310
5-chloro-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820292
3-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]-2-hydroxypropanamide
CID 136849668
5-chloro-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one
CID 136973818
5-chloro-4-(3-hydroxypropylamino)-1H-pyrimidin-6-one
CID 136973824
5-chloro-4-(1-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one
CID 136973936
5-chloro-4-(2-hydroxypropylamino)-1H-pyrimidin-6-one
CID 136973947
5-chloro-4-(1-hydroxypropan-2-ylamino)-1H-pyrimidin-6-one
CID 136973953
5-chloro-4-[(2-hydroxy-3-methoxypropyl)amino]-1H-pyrimidin-6-one
CID 136975884
5-chloro-4-(3-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136976038

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one (CID 137273201) is 4-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one is NCC(O)CNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is YVHQOMSGVZWPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN4O2/c8-5-6(10-2-4(13)1-9)11-3-12-7(5)14/h3-4,13H,1-2,9H2,(H2,10,11,12,14).
What are the key properties of 4-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one?
4-[(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 4-[(3-amino-2-hydroxypropyl)amino]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 137273201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).