3-chloro-1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one

About 3-chloro-1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one

3-chloro-1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one (PubChem CID 42784908) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is 3-chloro-1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one.

Molecular Properties

Compound Name	3-chloro-1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
PubChem CID	42784908
Molecular Formula	C22H27ClN4O3
Molecular Weight	430.94 g/mol
Exact Mass	430.18
IUPAC Name	3-chloro-1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
SMILES	COc1cccc(Cc2nc3c(c(N4CCOCC4)n2)CN(C(=O)CCCl)CC3)c1
InChI	InChI=1S/C22H27ClN4O3/c1-29-17-4-2-3-16(13-17)14-20-24-19-6-8-27(21(28)5-7-23)15-18(19)22(25-20)26-9-11-30-12-10-26/h2-4,13H,5-12,14-15H2,1H3
InChIKey	JQTCLIQZXPVOFH-UHFFFAOYSA-N
XLogP	2.43
TPSA	67.79 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.94
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?

The IUPAC name of 3-chloro-1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one (CID 42784908) is 3-chloro-1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one.

What is the SMILES notation for 3-chloro-1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?

The canonical SMILES for 3-chloro-1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one is COc1cccc(Cc2nc3c(c(N4CCOCC4)n2)CN(C(=O)CCCl)CC3)c1.

What is the InChIKey of 3-chloro-1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?

The InChIKey is JQTCLIQZXPVOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3/c1-29-17-4-2-3-16(13-17)14-20-24-19-6-8-27(21(28)5-7-23)15-18(19)22(25-20)26-9-11-30-12-10-26/h2-4,13H,5-12,14-15H2,1H3.

What are the key properties of 3-chloro-1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?

3-chloro-1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one has a molecular weight of 430.94 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-1-[2-[(3-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one is sourced from PubChem (CID 42784908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).