N-[(3aR,4S,6R)-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine

C21H31ClN4O7S — CID 89411645

IUPACN-[(3aR,4S,6R)-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(N[C@@H]2C[C@H](OCC3COC(C)(C)O3)[C@H]3OC(C)(C)OC23)n1
InChIInChI=1S/C21H31ClN4O7S/c1-6-7-34-19-24-17(22)14(26(27)28)18(25-19)23-12-8-13(16-15(12)32-21(4,5)33-16)29-9-11-10-30-20(2,3)31-11/h11-13,15-16H,6-10H2,1-5H3,(H,23,24,25)/t11?,12-,13+,15?,16-/m1/s1
InChIKeyGBXOVCWJSDFHTA-RUMMTKMLSA-N
MW519.02 g/mol
LogP3.78
Rot. Bonds9

About N-[(3aR,4S,6R)-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine

N-[(3aR,4S,6R)-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine (PubChem CID 89411645) has the molecular formula C21H31ClN4O7S and a molecular weight of 519.02 g/mol. Its IUPAC name is N-[(3aR,4S,6R)-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3aR,4S,6R)-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine
PubChem CID89411645
Molecular FormulaC21H31ClN4O7S
Molecular Weight519.02 g/mol
Exact Mass518.16
IUPAC NameN-[(3aR,4S,6R)-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine
SMILESCCCSc1nc(Cl)c([N+](=O)[O-])c(N[C@@H]2C[C@H](OCC3COC(C)(C)O3)[C@H]3OC(C)(C)OC23)n1
InChIInChI=1S/C21H31ClN4O7S/c1-6-7-34-19-24-17(22)14(26(27)28)18(25-19)23-12-8-13(16-15(12)32-21(4,5)33-16)29-9-11-10-30-20(2,3)31-11/h11-13,15-16H,6-10H2,1-5H3,(H,23,24,25)/t11?,12-,13+,15?,16-/m1/s1
InChIKeyGBXOVCWJSDFHTA-RUMMTKMLSA-N
XLogP3.78
TPSA127.10 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.02
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(3aR,4S,6R)-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,6R)-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine?
The IUPAC name of N-[(3aR,4S,6R)-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine (CID 89411645) is N-[(3aR,4S,6R)-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine.
What is the SMILES notation for N-[(3aR,4S,6R)-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine?
The canonical SMILES for N-[(3aR,4S,6R)-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine is CCCSc1nc(Cl)c([N+](=O)[O-])c(N[C@@H]2C[C@H](OCC3COC(C)(C)O3)[C@H]3OC(C)(C)OC23)n1.
What is the InChIKey of N-[(3aR,4S,6R)-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine?
The InChIKey is GBXOVCWJSDFHTA-RUMMTKMLSA-N. The full InChI is InChI=1S/C21H31ClN4O7S/c1-6-7-34-19-24-17(22)14(26(27)28)18(25-19)23-12-8-13(16-15(12)32-21(4,5)33-16)29-9-11-10-30-20(2,3)31-11/h11-13,15-16H,6-10H2,1-5H3,(H,23,24,25)/t11?,12-,13+,15?,16-/m1/s1.
What are the key properties of N-[(3aR,4S,6R)-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine?
N-[(3aR,4S,6R)-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine has a molecular weight of 519.02 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,6R)-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-nitro-2-propylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 89411645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).