1-[4-[7-(6-chloro-2-methylpyrimidin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-methylurea

C25H29ClN8O2 — CID 87299021

IUPAC1-[4-[7-(6-chloro-2-methylpyrimidin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2cc(Cl)nc(C)n2)C3)cc1
InChIInChI=1S/C25H29ClN8O2/c1-15-14-36-11-10-34(15)24-19-8-9-33(22-12-21(26)28-16(2)29-22)13-20(19)31-23(32-24)17-4-6-18(7-5-17)30-25(35)27-3/h4-7,12,15H,8-11,13-14H2,1-3H3,(H2,27,30,35)/t15-/m0/s1
InChIKeyMHUODGXFMPHMOE-HNNXBMFYSA-N
MW509.01 g/mol
LogP3.43
Rot. Bonds4

About 1-[4-[7-(6-chloro-2-methylpyrimidin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-methylurea

1-[4-[7-(6-chloro-2-methylpyrimidin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-methylurea (PubChem CID 87299021) has the molecular formula C25H29ClN8O2 and a molecular weight of 509.01 g/mol. Its IUPAC name is 1-[4-[7-(6-chloro-2-methylpyrimidin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[7-(6-chloro-2-methylpyrimidin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-methylurea
PubChem CID87299021
Molecular FormulaC25H29ClN8O2
Molecular Weight509.01 g/mol
Exact Mass508.21
IUPAC Name1-[4-[7-(6-chloro-2-methylpyrimidin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2cc(Cl)nc(C)n2)C3)cc1
InChIInChI=1S/C25H29ClN8O2/c1-15-14-36-11-10-34(15)24-19-8-9-33(22-12-21(26)28-16(2)29-22)13-20(19)31-23(32-24)17-4-6-18(7-5-17)30-25(35)27-3/h4-7,12,15H,8-11,13-14H2,1-3H3,(H2,27,30,35)/t15-/m0/s1
InChIKeyMHUODGXFMPHMOE-HNNXBMFYSA-N
XLogP3.43
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[7-(6-chloro-2-methylpyrimidin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(6-chloro-2-methylpyrimidin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[7-(6-chloro-2-methylpyrimidin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-methylurea (CID 87299021) is 1-[4-[7-(6-chloro-2-methylpyrimidin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[7-(6-chloro-2-methylpyrimidin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[7-(6-chloro-2-methylpyrimidin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2cc(Cl)nc(C)n2)C3)cc1.
What is the InChIKey of 1-[4-[7-(6-chloro-2-methylpyrimidin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-methylurea?
The InChIKey is MHUODGXFMPHMOE-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H29ClN8O2/c1-15-14-36-11-10-34(15)24-19-8-9-33(22-12-21(26)28-16(2)29-22)13-20(19)31-23(32-24)17-4-6-18(7-5-17)30-25(35)27-3/h4-7,12,15H,8-11,13-14H2,1-3H3,(H2,27,30,35)/t15-/m0/s1.
What are the key properties of 1-[4-[7-(6-chloro-2-methylpyrimidin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-methylurea?
1-[4-[7-(6-chloro-2-methylpyrimidin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-methylurea has a molecular weight of 509.01 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(6-chloro-2-methylpyrimidin-4-yl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-methylurea is sourced from PubChem (CID 87299021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).