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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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).