1-[[(Z)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

C22H27N5O4 — CID 74228407

IUPAC1-[[(Z)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NNC(=O)/C=C\c2cnc(OC)nc2OC)c1
InChIInChI=1S/C22H27N5O4/c1-14(2)15-8-7-9-17(12-15)22(3,4)25-20(29)27-26-18(28)11-10-16-13-23-21(31-6)24-19(16)30-5/h7-13H,1H2,2-6H3,(H,26,28)(H2,25,27,29)/b11-10-
InChIKeyGBLDNOKTRFADLM-KHPPLWFESA-N
MW425.49 g/mol
LogP2.81
Rot. Bonds7

About 1-[[(Z)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

1-[[(Z)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (PubChem CID 74228407) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-[[(Z)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[[(Z)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
PubChem CID74228407
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name1-[[(Z)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)NNC(=O)/C=C\c2cnc(OC)nc2OC)c1
InChIInChI=1S/C22H27N5O4/c1-14(2)15-8-7-9-17(12-15)22(3,4)25-20(29)27-26-18(28)11-10-16-13-23-21(31-6)24-19(16)30-5/h7-13H,1H2,2-6H3,(H,26,28)(H2,25,27,29)/b11-10-
InChIKeyGBLDNOKTRFADLM-KHPPLWFESA-N
XLogP2.81
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(Z)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The IUPAC name of 1-[[(Z)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (CID 74228407) is 1-[[(Z)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.
What is the SMILES notation for 1-[[(Z)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The canonical SMILES for 1-[[(Z)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is C=C(C)c1cccc(C(C)(C)NC(=O)NNC(=O)/C=C\c2cnc(OC)nc2OC)c1.
What is the InChIKey of 1-[[(Z)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The InChIKey is GBLDNOKTRFADLM-KHPPLWFESA-N. The full InChI is InChI=1S/C22H27N5O4/c1-14(2)15-8-7-9-17(12-15)22(3,4)25-20(29)27-26-18(28)11-10-16-13-23-21(31-6)24-19(16)30-5/h7-13H,1H2,2-6H3,(H,26,28)(H2,25,27,29)/b11-10-.
What are the key properties of 1-[[(Z)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
1-[[(Z)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea has a molecular weight of 425.49 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(Z)-3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]amino]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is sourced from PubChem (CID 74228407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).