6-[[4-(dimethylamino)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H31N5O — CID 137058276

IUPAC6-[[4-(dimethylamino)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC1CCCN(c2nc3c(c(=O)[nH]2)CN(Cc2ccc(N(C)C)cc2)CC3)C1
InChIInChI=1S/C22H31N5O/c1-16-5-4-11-27(13-16)22-23-20-10-12-26(15-19(20)21(28)24-22)14-17-6-8-18(9-7-17)25(2)3/h6-9,16H,4-5,10-15H2,1-3H3,(H,23,24,28)
InChIKeyYMDANDFFKIIIFD-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.63
Rot. Bonds4

About 6-[[4-(dimethylamino)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[[4-(dimethylamino)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 137058276) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 6-[[4-(dimethylamino)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[4-(dimethylamino)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID137058276
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name6-[[4-(dimethylamino)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC1CCCN(c2nc3c(c(=O)[nH]2)CN(Cc2ccc(N(C)C)cc2)CC3)C1
InChIInChI=1S/C22H31N5O/c1-16-5-4-11-27(13-16)22-23-20-10-12-26(15-19(20)21(28)24-22)14-17-6-8-18(9-7-17)25(2)3/h6-9,16H,4-5,10-15H2,1-3H3,(H,23,24,28)
InChIKeyYMDANDFFKIIIFD-UHFFFAOYSA-N
XLogP2.63
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-3-methylpiperidin-1-yl]-6-[(4-morpholin-4-ylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136819821
7-[[4-(diethylamino)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135674448
6-[(2-hydroxyphenyl)methyl]-2-(3-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135674454
6-[[4-(dimethylamino)phenyl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919544
7-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-2-[(3S)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136888421
7-(1H-indol-3-ylmethyl)-2-[(3R)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135963480
1-(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperidine-4-carboxylic acid
CID 136925266
2-pyrrolidin-1-yl-6-(quinolin-6-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136907868
7-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-2-[(3R)-3-methylpiperidin-1-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137090572
7-[(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(3-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136680816
2-(azepan-1-yl)-6-(quinoxalin-6-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136673360
2-[(3R)-3-methylpiperidin-1-yl]-7-[(4-oxochromen-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136798366

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(dimethylamino)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[4-(dimethylamino)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 137058276) is 6-[[4-(dimethylamino)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[4-(dimethylamino)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[4-(dimethylamino)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC1CCCN(c2nc3c(c(=O)[nH]2)CN(Cc2ccc(N(C)C)cc2)CC3)C1.
What is the InChIKey of 6-[[4-(dimethylamino)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is YMDANDFFKIIIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-16-5-4-11-27(13-16)22-23-20-10-12-26(15-19(20)21(28)24-22)14-17-6-8-18(9-7-17)25(2)3/h6-9,16H,4-5,10-15H2,1-3H3,(H,23,24,28).
What are the key properties of 6-[[4-(dimethylamino)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[4-(dimethylamino)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 381.52 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(dimethylamino)phenyl]methyl]-2-(3-methylpiperidin-1-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 137058276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).