7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]-3-pyridin-3-ylpyrido[1,2-a]pyrimidin-4-one

C26H29N5O3 — CID 164623239

IUPAC7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]-3-pyridin-3-ylpyrido[1,2-a]pyrimidin-4-one
SMILESCOc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cccnc4)c(=O)n3c2)c1
InChIInChI=1S/C26H29N5O3/c1-18(2)28-10-11-30(21-12-22(33-3)14-23(13-21)34-4)20-7-8-25-29-16-24(26(32)31(25)17-20)19-6-5-9-27-15-19/h5-9,12-18,28H,10-11H2,1-4H3
InChIKeyDPINGJJQGSAURD-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.91
Rot. Bonds9

About 7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]-3-pyridin-3-ylpyrido[1,2-a]pyrimidin-4-one

7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]-3-pyridin-3-ylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 164623239) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]-3-pyridin-3-ylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]-3-pyridin-3-ylpyrido[1,2-a]pyrimidin-4-one
PubChem CID164623239
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]-3-pyridin-3-ylpyrido[1,2-a]pyrimidin-4-one
SMILESCOc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cccnc4)c(=O)n3c2)c1
InChIInChI=1S/C26H29N5O3/c1-18(2)28-10-11-30(21-12-22(33-3)14-23(13-21)34-4)20-7-8-25-29-16-24(26(32)31(25)17-20)19-6-5-9-27-15-19/h5-9,12-18,28H,10-11H2,1-4H3
InChIKeyDPINGJJQGSAURD-UHFFFAOYSA-N
XLogP3.91
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrrol-3-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine;N'-(3,5-dimethoxyphenyl)-N-propan-2-yl-N'-(3-pyridin-4-ylquinoxalin-6-yl)ethane-1,2-diamine;2-(3,5-dimethoxy-N-(3-pyridin-3-ylquinoxalin-6-yl)anilino)ethanol
CID 157163664
7-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxyheptanamide
CID 166642476
N-(3,5-dimethoxyphenyl)-N-[3-(3-methoxy-2-pyridinyl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinolin-6-amine;N-(3,5-dimethoxyphenyl)-N-[3-(4-methoxypyrimidin-2-yl)prop-2-ynyl]-3-(1-methylpyrazol-4-yl)quinolin-6-amine;N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]-N-propan-2-ylethane-1,2-diamine
CID 161248137
tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate
CID 153180333
N'-(3,5-dimethoxyphenyl)-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;hydrochloride
CID 134141677
N'-methyl-N-propan-2-yl-N'-pyridin-3-ylethane-1,2-diamine
CID 115206418
4-[2-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]ethyl]-N-(oxan-2-yloxy)benzamide
CID 156768541
3-[cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide;N-(3,5-dimethoxyphenyl)-N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine;N'-(3-fluoro-5-methoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine
CID 165084955
4-methoxy-2-pyridin-3-ylaniline
CID 71445761
3-(2,4-dimethoxyphenyl)pyridine
CID 46316965
4-[1-(3,7-dimethyl-4-oxo-2-pyridin-3-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]-2-[(2,4,6-trimethoxyphenyl)methyl]-1,2-benzoxazol-3-one
CID 171520355
N'-(2,6-dichloro-3,5-dimethoxyphenyl)-N,N-dimethyl-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N'-(2,6-dichloro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;N-(3,5-dimethoxyphenyl)-3-(1,5-dimethylpyrazol-4-yl)-N-propylquinoxalin-6-amine;2-[4-[7-(3,5-dimethoxy-N-propylanilino)quinoxalin-2-yl]-1-methylpyrazol-5-yl]ethanol;methane
CID 159814915

Frequently Asked Questions

What is the IUPAC name of 7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]-3-pyridin-3-ylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]-3-pyridin-3-ylpyrido[1,2-a]pyrimidin-4-one (CID 164623239) is 7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]-3-pyridin-3-ylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]-3-pyridin-3-ylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]-3-pyridin-3-ylpyrido[1,2-a]pyrimidin-4-one is COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cccnc4)c(=O)n3c2)c1.
What is the InChIKey of 7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]-3-pyridin-3-ylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is DPINGJJQGSAURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-18(2)28-10-11-30(21-12-22(33-3)14-23(13-21)34-4)20-7-8-25-29-16-24(26(32)31(25)17-20)19-6-5-9-27-15-19/h5-9,12-18,28H,10-11H2,1-4H3.
What are the key properties of 7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]-3-pyridin-3-ylpyrido[1,2-a]pyrimidin-4-one?
7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]-3-pyridin-3-ylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 459.55 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]-3-pyridin-3-ylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 164623239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).