4-chloro-2-(methoxymethyl)-6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidine

C14H21ClN4O2 — CID 138550747

IUPAC4-chloro-2-(methoxymethyl)-6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidine
SMILESCOCc1nc(Cl)cc(N2CCN(C3COC3)[C@@H](C)C2)n1
InChIInChI=1S/C14H21ClN4O2/c1-10-6-18(3-4-19(10)11-7-21-8-11)14-5-12(15)16-13(17-14)9-20-2/h5,10-11H,3-4,6-9H2,1-2H3/t10-/m0/s1
InChIKeyCGQLJXSEHBKRQW-JTQLQIEISA-N
MW312.80 g/mol
LogP1.19
Rot. Bonds4

About 4-chloro-2-(methoxymethyl)-6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidine

4-chloro-2-(methoxymethyl)-6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidine (PubChem CID 138550747) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is 4-chloro-2-(methoxymethyl)-6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(methoxymethyl)-6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidine
PubChem CID138550747
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Name4-chloro-2-(methoxymethyl)-6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidine
SMILESCOCc1nc(Cl)cc(N2CCN(C3COC3)[C@@H](C)C2)n1
InChIInChI=1S/C14H21ClN4O2/c1-10-6-18(3-4-19(10)11-7-21-8-11)14-5-12(15)16-13(17-14)9-20-2/h5,10-11H,3-4,6-9H2,1-2H3/t10-/m0/s1
InChIKeyCGQLJXSEHBKRQW-JTQLQIEISA-N
XLogP1.19
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(methoxymethyl)-6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidine?
The IUPAC name of 4-chloro-2-(methoxymethyl)-6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidine (CID 138550747) is 4-chloro-2-(methoxymethyl)-6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-chloro-2-(methoxymethyl)-6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 4-chloro-2-(methoxymethyl)-6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidine is COCc1nc(Cl)cc(N2CCN(C3COC3)[C@@H](C)C2)n1.
What is the InChIKey of 4-chloro-2-(methoxymethyl)-6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidine?
The InChIKey is CGQLJXSEHBKRQW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-10-6-18(3-4-19(10)11-7-21-8-11)14-5-12(15)16-13(17-14)9-20-2/h5,10-11H,3-4,6-9H2,1-2H3/t10-/m0/s1.
What are the key properties of 4-chloro-2-(methoxymethyl)-6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidine?
4-chloro-2-(methoxymethyl)-6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidine has a molecular weight of 312.80 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(methoxymethyl)-6-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 138550747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).