1-[2-(methylamino)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethyl benzoate

C20H23N5O2 — CID 170188110

IUPAC1-[2-(methylamino)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethyl benzoate
SMILESCNc1ncc2cc(C(C)OC(=O)c3ccccc3)nc(NC(C)C)c2n1
InChIInChI=1S/C20H23N5O2/c1-12(2)23-18-17-15(11-22-20(21-4)25-17)10-16(24-18)13(3)27-19(26)14-8-6-5-7-9-14/h5-13H,1-4H3,(H,23,24)(H,21,22,25)
InChIKeyHLNHMHXZSQRTII-UHFFFAOYSA-N
MW365.44 g/mol
LogP3.80
Rot. Bonds6

About 1-[2-(methylamino)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethyl benzoate

1-[2-(methylamino)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethyl benzoate (PubChem CID 170188110) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-[2-(methylamino)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethyl benzoate.

Molecular Properties

Compound Name1-[2-(methylamino)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethyl benzoate
PubChem CID170188110
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name1-[2-(methylamino)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethyl benzoate
SMILESCNc1ncc2cc(C(C)OC(=O)c3ccccc3)nc(NC(C)C)c2n1
InChIInChI=1S/C20H23N5O2/c1-12(2)23-18-17-15(11-22-20(21-4)25-17)10-16(24-18)13(3)27-19(26)14-8-6-5-7-9-14/h5-13H,1-4H3,(H,23,24)(H,21,22,25)
InChIKeyHLNHMHXZSQRTII-UHFFFAOYSA-N
XLogP3.80
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R)-1-[7-[(4-aminocyclohexyl)amino]-1-(propan-2-ylamino)-2,6-naphthyridin-3-yl]ethyl] benzoate
CID 172548718
[(1R)-1-(2-methylsulfonyl-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate
CID 134555215
[(1R)-1-(2-methylsulfanyl-8-propan-2-yloxypyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate
CID 134406052
[(1R)-1-(2-methylsulfinyl-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-6-yl)ethyl] benzoate
CID 134555239
[(1R)-1-(7-chloro-1-piperidin-1-yl-2,6-naphthyridin-3-yl)ethyl] benzoate
CID 170188116
[(1R)-1-[8-(4-fluoropiperidin-1-yl)-2-methylsulfinylpyrido[3,4-d]pyrimidin-6-yl]ethyl] benzoate
CID 134555236
3-[[6-propan-2-yl-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]propan-1-ol
CID 170188121
1-phenylethyl benzoate
CID 174857426
(1R)-1-[2-[(4-aminocyclohexyl)amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 175907188
2-(propan-2-ylamino)quinazoline-6-carboxylic acid
CID 165494304
[(1S)-1-naphthalen-2-ylethyl] benzoate
CID 10683869
1-phenylethyl 4-(methylamino)benzoate
CID 104625559

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethyl benzoate?
The IUPAC name of 1-[2-(methylamino)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethyl benzoate (CID 170188110) is 1-[2-(methylamino)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethyl benzoate.
What is the SMILES notation for 1-[2-(methylamino)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethyl benzoate?
The canonical SMILES for 1-[2-(methylamino)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethyl benzoate is CNc1ncc2cc(C(C)OC(=O)c3ccccc3)nc(NC(C)C)c2n1.
What is the InChIKey of 1-[2-(methylamino)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethyl benzoate?
The InChIKey is HLNHMHXZSQRTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-12(2)23-18-17-15(11-22-20(21-4)25-17)10-16(24-18)13(3)27-19(26)14-8-6-5-7-9-14/h5-13H,1-4H3,(H,23,24)(H,21,22,25).
What are the key properties of 1-[2-(methylamino)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethyl benzoate?
1-[2-(methylamino)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethyl benzoate has a molecular weight of 365.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethyl benzoate is sourced from PubChem (CID 170188110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).