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

C23H30N6O3 — CID 59239336

IUPAC1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C(C)=O)CC3)cc1
InChIInChI=1S/C23H30N6O3/c1-4-24-23(31)25-18-7-5-17(6-8-18)21-26-20-9-10-28(16(3)30)13-19(20)22(27-21)29-11-12-32-14-15(29)2/h5-8,15H,4,9-14H2,1-3H3,(H2,24,25,31)/t15-/m0/s1
InChIKeyRVHJWWSUVNNBNK-HNNXBMFYSA-N
MW438.53 g/mol
LogP2.41
Rot. Bonds4

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

1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea (PubChem CID 59239336) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea
PubChem CID59239336
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C(C)=O)CC3)cc1
InChIInChI=1S/C23H30N6O3/c1-4-24-23(31)25-18-7-5-17(6-8-18)21-26-20-9-10-28(16(3)30)13-19(20)22(27-21)29-11-12-32-14-15(29)2/h5-8,15H,4,9-14H2,1-3H3,(H2,24,25,31)/t15-/m0/s1
InChIKeyRVHJWWSUVNNBNK-HNNXBMFYSA-N
XLogP2.41
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
The IUPAC name of 1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea (CID 59239336) is 1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C(C)=O)CC3)cc1.
What is the InChIKey of 1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
The InChIKey is RVHJWWSUVNNBNK-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-4-24-23(31)25-18-7-5-17(6-8-18)21-26-20-9-10-28(16(3)30)13-19(20)22(27-21)29-11-12-32-14-15(29)2/h5-8,15H,4,9-14H2,1-3H3,(H2,24,25,31)/t15-/m0/s1.
What are the key properties of 1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea?
1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea has a molecular weight of 438.53 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 59239336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).