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

C19H22N4O4 — CID 163118770

IUPACN-[(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
SMILESCOc1ccccc1-c1ccnc(N[C@H]2CO[C@H]3[C@H]2OC[C@H]3NC(C)=O)n1
InChIInChI=1S/C19H22N4O4/c1-11(24)21-14-9-26-18-15(10-27-17(14)18)23-19-20-8-7-13(22-19)12-5-3-4-6-16(12)25-2/h3-8,14-15,17-18H,9-10H2,1-2H3,(H,21,24)(H,20,22,23)/t14-,15+,17-,18+/m1/s1
InChIKeyATJBXXNSCLZJDJ-ATLSCFEFSA-N
MW370.41 g/mol
LogP1.24
Rot. Bonds5

About 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

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 (PubChem CID 163118770) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID163118770
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC NameN-[(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
SMILESCOc1ccccc1-c1ccnc(N[C@H]2CO[C@H]3[C@H]2OC[C@H]3NC(C)=O)n1
InChIInChI=1S/C19H22N4O4/c1-11(24)21-14-9-26-18-15(10-27-17(14)18)23-19-20-8-7-13(22-19)12-5-3-4-6-16(12)25-2/h3-8,14-15,17-18H,9-10H2,1-2H3,(H,21,24)(H,20,22,23)/t14-,15+,17-,18+/m1/s1
InChIKeyATJBXXNSCLZJDJ-ATLSCFEFSA-N
XLogP1.24
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1-c1ccnc(N[C@H]2CO[C@H]3[C@H]2OC[C@H]3NC(C)=O)n1.
What is the InChIKey of 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?
The InChIKey is ATJBXXNSCLZJDJ-ATLSCFEFSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-11(24)21-14-9-26-18-15(10-27-17(14)18)23-19-20-8-7-13(22-19)12-5-3-4-6-16(12)25-2/h3-8,14-15,17-18H,9-10H2,1-2H3,(H,21,24)(H,20,22,23)/t14-,15+,17-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 370.41 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163118770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).