(2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(3-nitrophenyl)methanone

C19H21N5O3 — CID 7493438

IUPAC(2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(3-nitrophenyl)methanone
SMILESCc1nc2c(c(N3CCCC3)n1)CN(C(=O)c1cccc([N+](=O)[O-])c1)CC2
InChIInChI=1S/C19H21N5O3/c1-13-20-17-7-10-23(12-16(17)18(21-13)22-8-2-3-9-22)19(25)14-5-4-6-15(11-14)24(26)27/h4-6,11H,2-3,7-10,12H2,1H3
InChIKeyXCIFMCPFRQBDBW-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.49
Rot. Bonds3

About (2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(3-nitrophenyl)methanone

(2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(3-nitrophenyl)methanone (PubChem CID 7493438) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is (2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name(2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(3-nitrophenyl)methanone
PubChem CID7493438
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name(2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(3-nitrophenyl)methanone
SMILESCc1nc2c(c(N3CCCC3)n1)CN(C(=O)c1cccc([N+](=O)[O-])c1)CC2
InChIInChI=1S/C19H21N5O3/c1-13-20-17-7-10-23(12-16(17)18(21-13)22-8-2-3-9-22)19(25)14-5-4-6-15(11-14)24(26)27/h4-6,11H,2-3,7-10,12H2,1H3
InChIKeyXCIFMCPFRQBDBW-UHFFFAOYSA-N
XLogP2.49
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 7347657
[4-(4-methylpiperidin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-nitrophenyl)methanone
CID 42787798
(3,4-dichlorophenyl)-(2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 7481830
(2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(4-phenylphenyl)methanone
CID 7264631
(3-fluorophenyl)-[2-methyl-4-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42788599
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
CID 1027182
(3-fluorophenyl)-(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 7410463
(4-tert-butylphenyl)-(2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 7216299
(3-chlorophenyl)-[2-methyl-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 7262567
[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 133461092
N,N,2-trimethyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42786611
(3-chlorophenyl)-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 7294401

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(3-nitrophenyl)methanone?
The IUPAC name of (2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(3-nitrophenyl)methanone (CID 7493438) is (2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(3-nitrophenyl)methanone.
What is the SMILES notation for (2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(3-nitrophenyl)methanone?
The canonical SMILES for (2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(3-nitrophenyl)methanone is Cc1nc2c(c(N3CCCC3)n1)CN(C(=O)c1cccc([N+](=O)[O-])c1)CC2.
What is the InChIKey of (2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(3-nitrophenyl)methanone?
The InChIKey is XCIFMCPFRQBDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-13-20-17-7-10-23(12-16(17)18(21-13)22-8-2-3-9-22)19(25)14-5-4-6-15(11-14)24(26)27/h4-6,11H,2-3,7-10,12H2,1H3.
What are the key properties of (2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(3-nitrophenyl)methanone?
(2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(3-nitrophenyl)methanone has a molecular weight of 367.41 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-(3-nitrophenyl)methanone is sourced from PubChem (CID 7493438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).