5-chloro-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one

C11H16ClN3O2 — CID 136723603

IUPAC5-chloro-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
SMILESCC1(CNc2nc[nH]c(=O)c2Cl)CCOCC1
InChIInChI=1S/C11H16ClN3O2/c1-11(2-4-17-5-3-11)6-13-9-8(12)10(16)15-7-14-9/h7H,2-6H2,1H3,(H2,13,14,15,16)
InChIKeyIWZZCGCAEOGZOS-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.65
Rot. Bonds3

About 5-chloro-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one

5-chloro-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136723603) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is 5-chloro-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136723603
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Name5-chloro-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
SMILESCC1(CNc2nc[nH]c(=O)c2Cl)CCOCC1
InChIInChI=1S/C11H16ClN3O2/c1-11(2-4-17-5-3-11)6-13-9-8(12)10(16)15-7-14-9/h7H,2-6H2,1H3,(H2,13,14,15,16)
InChIKeyIWZZCGCAEOGZOS-UHFFFAOYSA-N
XLogP1.65
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-[(4-methoxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136723593
5-amino-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136723600
4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136723605
5-bromo-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136723606
5-chloro-4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one
CID 136738997
5-chloro-4-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-1H-pyrimidin-6-one
CID 136756215
4-[[4-(aminomethyl)oxan-4-yl]amino]-5-chloro-1H-pyrimidin-6-one
CID 136819617
5-chloro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-1H-pyrimidin-6-one
CID 136857357
5-chloro-4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1H-pyrimidin-6-one
CID 136864265
5-iodo-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136964283
5-chloro-4-[(4-methyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136971603
5-chloro-4-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136975720

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one (CID 136723603) is 5-chloro-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one is CC1(CNc2nc[nH]c(=O)c2Cl)CCOCC1.
What is the InChIKey of 5-chloro-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is IWZZCGCAEOGZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c1-11(2-4-17-5-3-11)6-13-9-8(12)10(16)15-7-14-9/h7H,2-6H2,1H3,(H2,13,14,15,16).
What are the key properties of 5-chloro-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one?
5-chloro-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 257.72 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136723603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).