1-ethyl-3-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea

C19H22FN5O3 — CID 73140063

IUPAC1-ethyl-3-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea
SMILESCCNC(=O)NC1COC2C(Nc3nccc(-c4cccc(F)c4)n3)COC12
InChIInChI=1S/C19H22FN5O3/c1-2-21-19(26)25-15-10-28-16-14(9-27-17(15)16)24-18-22-7-6-13(23-18)11-4-3-5-12(20)8-11/h3-8,14-17H,2,9-10H2,1H3,(H2,21,25,26)(H,22,23,24)
InChIKeyQNVDSKYCWPJSHX-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.55
Rot. Bonds5

About 1-ethyl-3-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea

1-ethyl-3-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea (PubChem CID 73140063) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is 1-ethyl-3-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea
PubChem CID73140063
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC Name1-ethyl-3-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea
SMILESCCNC(=O)NC1COC2C(Nc3nccc(-c4cccc(F)c4)n3)COC12
InChIInChI=1S/C19H22FN5O3/c1-2-21-19(26)25-15-10-28-16-14(9-27-17(15)16)24-18-22-7-6-13(23-18)11-4-3-5-12(20)8-11/h3-8,14-17H,2,9-10H2,1H3,(H2,21,25,26)(H,22,23,24)
InChIKeyQNVDSKYCWPJSHX-UHFFFAOYSA-N
XLogP1.55
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-3-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea with MolForge

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Related Compounds

N-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2-dimethylpropanamide
CID 73140058
N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]cyclopropanecarboxamide
CID 11913349
1-[(3S,3aR,6S,6aR)-3-[[4-[4-(dimethylamino)phenyl]pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-ethylurea
CID 11939796
1-[(3R,3aR,6S,6aS)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 162818996
methyl 2-[[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]acetate
CID 73139577
N-[(3S,3aR,6S,6aR)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiophene-2-carboxamide
CID 11913353
1-ethyl-3-[3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea
CID 73148441
(3S,3aS,6R,6aR)-6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
CID 163127498
(3R,3aR,6S,6aS)-6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-3-N-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
CID 162802999
[(3S,3aR,6R,6aS)-3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-methoxyphenyl)carbamate
CID 11913118
6-N-[4-(3-fluorophenyl)pyrimidin-2-yl]-3-N-(3-phenylpropyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
CID 73140085
2-methoxy-N-[3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 73140015

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea?
The IUPAC name of 1-ethyl-3-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea (CID 73140063) is 1-ethyl-3-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea.
What is the SMILES notation for 1-ethyl-3-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea?
The canonical SMILES for 1-ethyl-3-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea is CCNC(=O)NC1COC2C(Nc3nccc(-c4cccc(F)c4)n3)COC12.
What is the InChIKey of 1-ethyl-3-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea?
The InChIKey is QNVDSKYCWPJSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3/c1-2-21-19(26)25-15-10-28-16-14(9-27-17(15)16)24-18-22-7-6-13(23-18)11-4-3-5-12(20)8-11/h3-8,14-17H,2,9-10H2,1H3,(H2,21,25,26)(H,22,23,24).
What are the key properties of 1-ethyl-3-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea?
1-ethyl-3-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea has a molecular weight of 387.42 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[[4-(3-fluorophenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea is sourced from PubChem (CID 73140063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).