1-(4-ethoxyphenyl)-3-(2-methoxyethyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea

C20H29N5O4 — CID 69118147

IUPAC1-(4-ethoxyphenyl)-3-(2-methoxyethyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea
SMILESCCOc1ccc(N(C(=O)NCCOC)c2ccnc(NC(C)COC)n2)cc1
InChIInChI=1S/C20H29N5O4/c1-5-29-17-8-6-16(7-9-17)25(20(26)22-12-13-27-3)18-10-11-21-19(24-18)23-15(2)14-28-4/h6-11,15H,5,12-14H2,1-4H3,(H,22,26)(H,21,23,24)
InChIKeyVDPDTLKQZFPJGB-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.82
Rot. Bonds11

About 1-(4-ethoxyphenyl)-3-(2-methoxyethyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea

1-(4-ethoxyphenyl)-3-(2-methoxyethyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea (PubChem CID 69118147) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(2-methoxyethyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(2-methoxyethyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea
PubChem CID69118147
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Name1-(4-ethoxyphenyl)-3-(2-methoxyethyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea
SMILESCCOc1ccc(N(C(=O)NCCOC)c2ccnc(NC(C)COC)n2)cc1
InChIInChI=1S/C20H29N5O4/c1-5-29-17-8-6-16(7-9-17)25(20(26)22-12-13-27-3)18-10-11-21-19(24-18)23-15(2)14-28-4/h6-11,15H,5,12-14H2,1-4H3,(H,22,26)(H,21,23,24)
InChIKeyVDPDTLKQZFPJGB-UHFFFAOYSA-N
XLogP2.82
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2-methoxyethyl)-1-(4-methoxyphenyl)urea
CID 69113303
1-(4-fluorophenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-propylurea
CID 69113269
1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-(2-methylpropyl)urea
CID 11617980
1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-methylurea
CID 11551940
1-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69113250
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(3-methoxypropyl)urea
CID 69113667
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea
CID 69273856
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-propylurea
CID 69113893
3-butan-2-yl-1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]urea
CID 11667933
1-(4-methoxyphenyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-3-[(2,3,4-trichlorophenyl)methyl]urea
CID 69211152
1-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-propan-2-ylurea
CID 11501394
1-(4-ethoxyphenyl)-1-[2-(3-methoxypropylamino)pyrimidin-4-yl]-3-methylurea
CID 90965602

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-(2-methoxyethyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-(2-methoxyethyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea (CID 69118147) is 1-(4-ethoxyphenyl)-3-(2-methoxyethyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-(2-methoxyethyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-(2-methoxyethyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea is CCOc1ccc(N(C(=O)NCCOC)c2ccnc(NC(C)COC)n2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(2-methoxyethyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea?
The InChIKey is VDPDTLKQZFPJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O4/c1-5-29-17-8-6-16(7-9-17)25(20(26)22-12-13-27-3)18-10-11-21-19(24-18)23-15(2)14-28-4/h6-11,15H,5,12-14H2,1-4H3,(H,22,26)(H,21,23,24).
What are the key properties of 1-(4-ethoxyphenyl)-3-(2-methoxyethyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea?
1-(4-ethoxyphenyl)-3-(2-methoxyethyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea has a molecular weight of 403.48 g/mol, XLogP of 2.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-(2-methoxyethyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea is sourced from PubChem (CID 69118147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).