2-[[5-(3-chloro-2-methylphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-4-yl]amino]-3-phenylpropanoic acid

C25H23ClN4O2 — CID 135322366

IUPAC2-[[5-(3-chloro-2-methylphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-4-yl]amino]-3-phenylpropanoic acid
SMILESCc1c(Cl)cccc1-c1c2n(c3ncnc(NC(Cc4ccccc4)C(=O)O)c13)CCC2
InChIInChI=1S/C25H23ClN4O2/c1-15-17(9-5-10-18(15)26)21-20-11-6-12-30(20)24-22(21)23(27-14-28-24)29-19(25(31)32)13-16-7-3-2-4-8-16/h2-5,7-10,14,19H,6,11-13H2,1H3,(H,31,32)(H,27,28,29)
InChIKeyISGAMAYUCSVMFH-UHFFFAOYSA-N
MW446.94 g/mol
LogP5.11
Rot. Bonds6

About 2-[[5-(3-chloro-2-methylphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-4-yl]amino]-3-phenylpropanoic acid

2-[[5-(3-chloro-2-methylphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-4-yl]amino]-3-phenylpropanoic acid (PubChem CID 135322366) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is 2-[[5-(3-chloro-2-methylphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-4-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[5-(3-chloro-2-methylphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-4-yl]amino]-3-phenylpropanoic acid
PubChem CID135322366
Molecular FormulaC25H23ClN4O2
Molecular Weight446.94 g/mol
Exact Mass446.15
IUPAC Name2-[[5-(3-chloro-2-methylphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-4-yl]amino]-3-phenylpropanoic acid
SMILESCc1c(Cl)cccc1-c1c2n(c3ncnc(NC(Cc4ccccc4)C(=O)O)c13)CCC2
InChIInChI=1S/C25H23ClN4O2/c1-15-17(9-5-10-18(15)26)21-20-11-6-12-30(20)24-22(21)23(27-14-28-24)29-19(25(31)32)13-16-7-3-2-4-8-16/h2-5,7-10,14,19H,6,11-13H2,1H3,(H,31,32)(H,27,28,29)
InChIKeyISGAMAYUCSVMFH-UHFFFAOYSA-N
XLogP5.11
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.94
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[3-(3-chloro-2-methylphenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-phenylpropanoic acid
CID 135324310
(2R)-2-[(5-naphthalen-1-yl-6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
CID 135340023
(2R)-2-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
CID 122050626
(2R)-2-[[5-(3,5-dichloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 135340238
2-[[5-(3,5-dichloro-4-hydroxy-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 135340241
(2R)-2-[(6-ethyl-5-naphthalen-1-ylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
CID 135340293
2-[3-(4-amino-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl)phenyl]benzamide
CID 69158957
2-[[6-ethyl-5-(1H-indol-7-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenylpropanoic acid
CID 135340356
2-[[5-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-yl]amino]-2-methyl-3-phenylpropanoic acid
CID 135340038
2-[(1-carboxy-2-phenylethyl)amino]-6-chloro-8-methylquinoline-3-carboxylic acid
CID 67358158
(2R)-2-[[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155550418
2-[[3-benzyl-5-(2,6-difluorophenyl)pyrazin-2-yl]amino]-3-phenylpropanoic acid
CID 135364633

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-2-methylphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-4-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[5-(3-chloro-2-methylphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-4-yl]amino]-3-phenylpropanoic acid (CID 135322366) is 2-[[5-(3-chloro-2-methylphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-4-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[5-(3-chloro-2-methylphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-4-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[5-(3-chloro-2-methylphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-4-yl]amino]-3-phenylpropanoic acid is Cc1c(Cl)cccc1-c1c2n(c3ncnc(NC(Cc4ccccc4)C(=O)O)c13)CCC2.
What is the InChIKey of 2-[[5-(3-chloro-2-methylphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-4-yl]amino]-3-phenylpropanoic acid?
The InChIKey is ISGAMAYUCSVMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c1-15-17(9-5-10-18(15)26)21-20-11-6-12-30(20)24-22(21)23(27-14-28-24)29-19(25(31)32)13-16-7-3-2-4-8-16/h2-5,7-10,14,19H,6,11-13H2,1H3,(H,31,32)(H,27,28,29).
What are the key properties of 2-[[5-(3-chloro-2-methylphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-4-yl]amino]-3-phenylpropanoic acid?
2-[[5-(3-chloro-2-methylphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-4-yl]amino]-3-phenylpropanoic acid has a molecular weight of 446.94 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-2-methylphenyl)-7,8-dihydro-6H-pyrimido[5,4-b]pyrrolizin-4-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 135322366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).