1-[(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]-3-phenylurea

C24H25N5O4 — CID 40724249

IUPAC1-[(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]-3-phenylurea
SMILESCOc1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)Nc3ccccc3)n2)cc1
InChIInChI=1S/C24H25N5O4/c1-31-17-9-7-15(8-10-17)18-11-12-25-23(27-18)28-19-13-32-22-20(14-33-21(19)22)29-24(30)26-16-5-3-2-4-6-16/h2-12,19-22H,13-14H2,1H3,(H,25,27,28)(H2,26,29,30)/t19-,20-,21+,22+/m0/s1
InChIKeyYNODLHVAUNEFAU-FNAHDJPLSA-N
MW447.50 g/mol
LogP2.92
Rot. Bonds6

About 1-[(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]-3-phenylurea

1-[(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]-3-phenylurea (PubChem CID 40724249) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 1-[(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]-3-phenylurea.

Molecular Properties

Compound Name1-[(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]-3-phenylurea
PubChem CID40724249
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name1-[(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]-3-phenylurea
SMILESCOc1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)Nc3ccccc3)n2)cc1
InChIInChI=1S/C24H25N5O4/c1-31-17-9-7-15(8-10-17)18-11-12-25-23(27-18)28-19-13-32-22-20(14-33-21(19)22)29-24(30)26-16-5-3-2-4-6-16/h2-12,19-22H,13-14H2,1H3,(H,25,27,28)(H2,26,29,30)/t19-,20-,21+,22+/m0/s1
InChIKeyYNODLHVAUNEFAU-FNAHDJPLSA-N
XLogP2.92
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(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]-3-phenylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(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]-3-phenylurea?
The IUPAC name of 1-[(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]-3-phenylurea (CID 40724249) is 1-[(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]-3-phenylurea.
What is the SMILES notation for 1-[(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]-3-phenylurea?
The canonical SMILES for 1-[(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]-3-phenylurea is COc1ccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)Nc3ccccc3)n2)cc1.
What is the InChIKey of 1-[(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]-3-phenylurea?
The InChIKey is YNODLHVAUNEFAU-FNAHDJPLSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-31-17-9-7-15(8-10-17)18-11-12-25-23(27-18)28-19-13-32-22-20(14-33-21(19)22)29-24(30)26-16-5-3-2-4-6-16/h2-12,19-22H,13-14H2,1H3,(H,25,27,28)(H2,26,29,30)/t19-,20-,21+,22+/m0/s1.
What are the key properties of 1-[(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]-3-phenylurea?
1-[(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]-3-phenylurea has a molecular weight of 447.50 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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]-3-phenylurea is sourced from PubChem (CID 40724249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).