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

C25H27N5O4 — CID 73149102

IUPAC1-benzyl-3-[3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea
SMILESCOc1ccccc1-c1ccnc(NC2COC3C(NC(=O)NCc4ccccc4)COC23)n1
InChIInChI=1S/C25H27N5O4/c1-32-21-10-6-5-9-17(21)18-11-12-26-24(28-18)29-19-14-33-23-20(15-34-22(19)23)30-25(31)27-13-16-7-3-2-4-8-16/h2-12,19-20,22-23H,13-15H2,1H3,(H,26,28,29)(H2,27,30,31)
InChIKeyAPVZJRAUCBOBHE-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.60
Rot. Bonds7

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

1-benzyl-3-[3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea (PubChem CID 73149102) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 1-benzyl-3-[3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea
PubChem CID73149102
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name1-benzyl-3-[3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea
SMILESCOc1ccccc1-c1ccnc(NC2COC3C(NC(=O)NCc4ccccc4)COC23)n1
InChIInChI=1S/C25H27N5O4/c1-32-21-10-6-5-9-17(21)18-11-12-26-24(28-18)29-19-14-33-23-20(15-34-22(19)23)30-25(31)27-13-16-7-3-2-4-8-16/h2-12,19-20,22-23H,13-15H2,1H3,(H,26,28,29)(H2,27,30,31)
InChIKeyAPVZJRAUCBOBHE-UHFFFAOYSA-N
XLogP2.60
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,3aR,6S,6aR)-3-N-benzyl-6-N-[4-(2-methoxyphenyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine
CID 11913021
N-[(3S,3aS,6R,6aR)-3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 163118770
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
4-oxo-4-[[3-[(4-phenylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]butanoic acid
CID 73139114
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
4-[[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-4-oxobutanoic acid
CID 11913311
[(3S,3aS,6S,6aS)-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-benzylcarbamate
CID 162803732
N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 73139550
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
N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-1-phenylmethanesulfonamide
CID 73138996
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
N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-methoxybenzamide
CID 11912001

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea?
The IUPAC name of 1-benzyl-3-[3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea (CID 73149102) is 1-benzyl-3-[3-[[4-(2-methoxyphenyl)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-benzyl-3-[3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea?
The canonical SMILES for 1-benzyl-3-[3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea is COc1ccccc1-c1ccnc(NC2COC3C(NC(=O)NCc4ccccc4)COC23)n1.
What is the InChIKey of 1-benzyl-3-[3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea?
The InChIKey is APVZJRAUCBOBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-32-21-10-6-5-9-17(21)18-11-12-26-24(28-18)29-19-14-33-23-20(15-34-22(19)23)30-25(31)27-13-16-7-3-2-4-8-16/h2-12,19-20,22-23H,13-15H2,1H3,(H,26,28,29)(H2,27,30,31).
What are the key properties of 1-benzyl-3-[3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea?
1-benzyl-3-[3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea has a molecular weight of 461.52 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]urea is sourced from PubChem (CID 73149102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).