tert-butyl 2-[1-[2-(6-cyclopropyl-3-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate

C31H34N4O3 — CID 171520331

IUPACtert-butyl 2-[1-[2-(6-cyclopropyl-3-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
SMILESCc1cc(C(C)Nc2ccccc2C(=O)OC(C)(C)C)c2nc(-c3ccc(C4CC4)nc3)c(C)c(=O)n2c1
InChIInChI=1S/C31H34N4O3/c1-18-15-24(20(3)33-26-10-8-7-9-23(26)30(37)38-31(4,5)6)28-34-27(19(2)29(36)35(28)17-18)22-13-14-25(32-16-22)21-11-12-21/h7-10,13-17,20-21,33H,11-12H2,1-6H3
InChIKeyZTCBTMBEMZRJDN-UHFFFAOYSA-N
MW510.64 g/mol
LogP6.38
Rot. Bonds6

About tert-butyl 2-[1-[2-(6-cyclopropyl-3-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate

tert-butyl 2-[1-[2-(6-cyclopropyl-3-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate (PubChem CID 171520331) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl 2-[1-[2-(6-cyclopropyl-3-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[1-[2-(6-cyclopropyl-3-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
PubChem CID171520331
Molecular FormulaC31H34N4O3
Molecular Weight510.64 g/mol
Exact Mass510.26
IUPAC Nametert-butyl 2-[1-[2-(6-cyclopropyl-3-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate
SMILESCc1cc(C(C)Nc2ccccc2C(=O)OC(C)(C)C)c2nc(-c3ccc(C4CC4)nc3)c(C)c(=O)n2c1
InChIInChI=1S/C31H34N4O3/c1-18-15-24(20(3)33-26-10-8-7-9-23(26)30(37)38-31(4,5)6)28-34-27(19(2)29(36)35(28)17-18)22-13-14-25(32-16-22)21-11-12-21/h7-10,13-17,20-21,33H,11-12H2,1-6H3
InChIKeyZTCBTMBEMZRJDN-UHFFFAOYSA-N
XLogP6.38
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[2-(6-cyclopropyl-3-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate?
The IUPAC name of tert-butyl 2-[1-[2-(6-cyclopropyl-3-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate (CID 171520331) is tert-butyl 2-[1-[2-(6-cyclopropyl-3-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate.
What is the SMILES notation for tert-butyl 2-[1-[2-(6-cyclopropyl-3-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate?
The canonical SMILES for tert-butyl 2-[1-[2-(6-cyclopropyl-3-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate is Cc1cc(C(C)Nc2ccccc2C(=O)OC(C)(C)C)c2nc(-c3ccc(C4CC4)nc3)c(C)c(=O)n2c1.
What is the InChIKey of tert-butyl 2-[1-[2-(6-cyclopropyl-3-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate?
The InChIKey is ZTCBTMBEMZRJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-18-15-24(20(3)33-26-10-8-7-9-23(26)30(37)38-31(4,5)6)28-34-27(19(2)29(36)35(28)17-18)22-13-14-25(32-16-22)21-11-12-21/h7-10,13-17,20-21,33H,11-12H2,1-6H3.
What are the key properties of tert-butyl 2-[1-[2-(6-cyclopropyl-3-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate?
tert-butyl 2-[1-[2-(6-cyclopropyl-3-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate has a molecular weight of 510.64 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[2-(6-cyclopropyl-3-pyridinyl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoate is sourced from PubChem (CID 171520331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).