1-(4-ethoxyphenyl)-1-[2-(3-methoxypropylamino)pyrimidin-4-yl]-3-methylurea

C18H25N5O3 — CID 90965602

IUPAC1-(4-ethoxyphenyl)-1-[2-(3-methoxypropylamino)pyrimidin-4-yl]-3-methylurea
SMILESCCOc1ccc(N(C(=O)NC)c2ccnc(NCCCOC)n2)cc1
InChIInChI=1S/C18H25N5O3/c1-4-26-15-8-6-14(7-9-15)23(18(24)19-2)16-10-12-21-17(22-16)20-11-5-13-25-3/h6-10,12H,4-5,11,13H2,1-3H3,(H,19,24)(H,20,21,22)
InChIKeyKSDASCXEAWDNSR-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.80
Rot. Bonds9

About 1-(4-ethoxyphenyl)-1-[2-(3-methoxypropylamino)pyrimidin-4-yl]-3-methylurea

1-(4-ethoxyphenyl)-1-[2-(3-methoxypropylamino)pyrimidin-4-yl]-3-methylurea (PubChem CID 90965602) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-1-[2-(3-methoxypropylamino)pyrimidin-4-yl]-3-methylurea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-1-[2-(3-methoxypropylamino)pyrimidin-4-yl]-3-methylurea
PubChem CID90965602
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name1-(4-ethoxyphenyl)-1-[2-(3-methoxypropylamino)pyrimidin-4-yl]-3-methylurea
SMILESCCOc1ccc(N(C(=O)NC)c2ccnc(NCCCOC)n2)cc1
InChIInChI=1S/C18H25N5O3/c1-4-26-15-8-6-14(7-9-15)23(18(24)19-2)16-10-12-21-17(22-16)20-11-5-13-25-3/h6-10,12H,4-5,11,13H2,1-3H3,(H,19,24)(H,20,21,22)
InChIKeyKSDASCXEAWDNSR-UHFFFAOYSA-N
XLogP2.80
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-3-(2-methoxyethyl)-1-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]urea
CID 69118147
1-(4-methoxyphenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-3-methylurea
CID 11551940
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-(3-methoxypropyl)urea
CID 69113667
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-methylurea
CID 142684791
4-N-(4-ethoxyphenyl)-2-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886293
1-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69113250
1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-3-(2-methoxyethyl)-1-(4-methoxyphenyl)urea
CID 69113303
1-(4-fluorophenyl)-3-(4-methoxybutyl)-1-[2-(propan-2-ylamino)pyrimidin-4-yl]urea
CID 69113439
2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886110
N-(3-methoxypropyl)-2-(3-methoxypropylamino)pyrimidine-4-carboxamide
CID 109299972
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-1-[2-(3-methoxypropylamino)pyrimidin-4-yl]-3-methylurea?
The IUPAC name of 1-(4-ethoxyphenyl)-1-[2-(3-methoxypropylamino)pyrimidin-4-yl]-3-methylurea (CID 90965602) is 1-(4-ethoxyphenyl)-1-[2-(3-methoxypropylamino)pyrimidin-4-yl]-3-methylurea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-1-[2-(3-methoxypropylamino)pyrimidin-4-yl]-3-methylurea?
The canonical SMILES for 1-(4-ethoxyphenyl)-1-[2-(3-methoxypropylamino)pyrimidin-4-yl]-3-methylurea is CCOc1ccc(N(C(=O)NC)c2ccnc(NCCCOC)n2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-1-[2-(3-methoxypropylamino)pyrimidin-4-yl]-3-methylurea?
The InChIKey is KSDASCXEAWDNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-4-26-15-8-6-14(7-9-15)23(18(24)19-2)16-10-12-21-17(22-16)20-11-5-13-25-3/h6-10,12H,4-5,11,13H2,1-3H3,(H,19,24)(H,20,21,22).
What are the key properties of 1-(4-ethoxyphenyl)-1-[2-(3-methoxypropylamino)pyrimidin-4-yl]-3-methylurea?
1-(4-ethoxyphenyl)-1-[2-(3-methoxypropylamino)pyrimidin-4-yl]-3-methylurea has a molecular weight of 359.43 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-1-[2-(3-methoxypropylamino)pyrimidin-4-yl]-3-methylurea is sourced from PubChem (CID 90965602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).