3-[2-[4-(6-chloro-1,8-naphthyridin-2-yl)piperidin-1-yl]-2-oxoethyl]-6-cyclopropylpyrimidin-4-one

C22H22ClN5O2 — CID 163344965

IUPAC3-[2-[4-(6-chloro-1,8-naphthyridin-2-yl)piperidin-1-yl]-2-oxoethyl]-6-cyclopropylpyrimidin-4-one
SMILESO=C(Cn1cnc(C2CC2)cc1=O)N1CCC(c2ccc3cc(Cl)cnc3n2)CC1
InChIInChI=1S/C22H22ClN5O2/c23-17-9-16-3-4-18(26-22(16)24-11-17)15-5-7-27(8-6-15)21(30)12-28-13-25-19(10-20(28)29)14-1-2-14/h3-4,9-11,13-15H,1-2,5-8,12H2
InChIKeyMDBTVUKOOIUKSZ-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.12
Rot. Bonds4

About 3-[2-[4-(6-chloro-1,8-naphthyridin-2-yl)piperidin-1-yl]-2-oxoethyl]-6-cyclopropylpyrimidin-4-one

3-[2-[4-(6-chloro-1,8-naphthyridin-2-yl)piperidin-1-yl]-2-oxoethyl]-6-cyclopropylpyrimidin-4-one (PubChem CID 163344965) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 3-[2-[4-(6-chloro-1,8-naphthyridin-2-yl)piperidin-1-yl]-2-oxoethyl]-6-cyclopropylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[4-(6-chloro-1,8-naphthyridin-2-yl)piperidin-1-yl]-2-oxoethyl]-6-cyclopropylpyrimidin-4-one
PubChem CID163344965
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name3-[2-[4-(6-chloro-1,8-naphthyridin-2-yl)piperidin-1-yl]-2-oxoethyl]-6-cyclopropylpyrimidin-4-one
SMILESO=C(Cn1cnc(C2CC2)cc1=O)N1CCC(c2ccc3cc(Cl)cnc3n2)CC1
InChIInChI=1S/C22H22ClN5O2/c23-17-9-16-3-4-18(26-22(16)24-11-17)15-5-7-27(8-6-15)21(30)12-28-13-25-19(10-20(28)29)14-1-2-14/h3-4,9-11,13-15H,1-2,5-8,12H2
InChIKeyMDBTVUKOOIUKSZ-UHFFFAOYSA-N
XLogP3.12
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(6-chloro-1,8-naphthyridin-2-yl)piperidin-1-yl]-2-oxoethyl]-6-cyclopropylpyrimidin-4-one?
The IUPAC name of 3-[2-[4-(6-chloro-1,8-naphthyridin-2-yl)piperidin-1-yl]-2-oxoethyl]-6-cyclopropylpyrimidin-4-one (CID 163344965) is 3-[2-[4-(6-chloro-1,8-naphthyridin-2-yl)piperidin-1-yl]-2-oxoethyl]-6-cyclopropylpyrimidin-4-one.
What is the SMILES notation for 3-[2-[4-(6-chloro-1,8-naphthyridin-2-yl)piperidin-1-yl]-2-oxoethyl]-6-cyclopropylpyrimidin-4-one?
The canonical SMILES for 3-[2-[4-(6-chloro-1,8-naphthyridin-2-yl)piperidin-1-yl]-2-oxoethyl]-6-cyclopropylpyrimidin-4-one is O=C(Cn1cnc(C2CC2)cc1=O)N1CCC(c2ccc3cc(Cl)cnc3n2)CC1.
What is the InChIKey of 3-[2-[4-(6-chloro-1,8-naphthyridin-2-yl)piperidin-1-yl]-2-oxoethyl]-6-cyclopropylpyrimidin-4-one?
The InChIKey is MDBTVUKOOIUKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c23-17-9-16-3-4-18(26-22(16)24-11-17)15-5-7-27(8-6-15)21(30)12-28-13-25-19(10-20(28)29)14-1-2-14/h3-4,9-11,13-15H,1-2,5-8,12H2.
What are the key properties of 3-[2-[4-(6-chloro-1,8-naphthyridin-2-yl)piperidin-1-yl]-2-oxoethyl]-6-cyclopropylpyrimidin-4-one?
3-[2-[4-(6-chloro-1,8-naphthyridin-2-yl)piperidin-1-yl]-2-oxoethyl]-6-cyclopropylpyrimidin-4-one has a molecular weight of 423.90 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(6-chloro-1,8-naphthyridin-2-yl)piperidin-1-yl]-2-oxoethyl]-6-cyclopropylpyrimidin-4-one is sourced from PubChem (CID 163344965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).