4-N-[(3aR,4S,6R,6aS)-4-ethoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine

C17H27ClN4O3S — CID 89036173

IUPAC4-N-[(3aR,4S,6R,6aS)-4-ethoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine
SMILESCCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](OCC)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C17H27ClN4O3S/c1-5-7-26-16-21-14(18)11(19)15(22-16)20-9-8-10(23-6-2)13-12(9)24-17(3,4)25-13/h9-10,12-13H,5-8,19H2,1-4H3,(H,20,21,22)/t9-,10+,12+,13-/m1/s1
InChIKeyQBFHTDKGXCSTKD-RSLMWUCJSA-N
MW402.95 g/mol
LogP3.32
Rot. Bonds7

About 4-N-[(3aR,4S,6R,6aS)-4-ethoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine

4-N-[(3aR,4S,6R,6aS)-4-ethoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine (PubChem CID 89036173) has the molecular formula C17H27ClN4O3S and a molecular weight of 402.95 g/mol. Its IUPAC name is 4-N-[(3aR,4S,6R,6aS)-4-ethoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-[(3aR,4S,6R,6aS)-4-ethoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine
PubChem CID89036173
Molecular FormulaC17H27ClN4O3S
Molecular Weight402.95 g/mol
Exact Mass402.15
IUPAC Name4-N-[(3aR,4S,6R,6aS)-4-ethoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine
SMILESCCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](OCC)[C@H]3OC(C)(C)O[C@H]32)n1
InChIInChI=1S/C17H27ClN4O3S/c1-5-7-26-16-21-14(18)11(19)15(22-16)20-9-8-10(23-6-2)13-12(9)24-17(3,4)25-13/h9-10,12-13H,5-8,19H2,1-4H3,(H,20,21,22)/t9-,10+,12+,13-/m1/s1
InChIKeyQBFHTDKGXCSTKD-RSLMWUCJSA-N
XLogP3.32
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-[(3aR,4S,6R,6aS)-4-ethoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(3aR,4S,6R,6aS)-4-ethoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine?
The IUPAC name of 4-N-[(3aR,4S,6R,6aS)-4-ethoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine (CID 89036173) is 4-N-[(3aR,4S,6R,6aS)-4-ethoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-[(3aR,4S,6R,6aS)-4-ethoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine?
The canonical SMILES for 4-N-[(3aR,4S,6R,6aS)-4-ethoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine is CCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](OCC)[C@H]3OC(C)(C)O[C@H]32)n1.
What is the InChIKey of 4-N-[(3aR,4S,6R,6aS)-4-ethoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine?
The InChIKey is QBFHTDKGXCSTKD-RSLMWUCJSA-N. The full InChI is InChI=1S/C17H27ClN4O3S/c1-5-7-26-16-21-14(18)11(19)15(22-16)20-9-8-10(23-6-2)13-12(9)24-17(3,4)25-13/h9-10,12-13H,5-8,19H2,1-4H3,(H,20,21,22)/t9-,10+,12+,13-/m1/s1.
What are the key properties of 4-N-[(3aR,4S,6R,6aS)-4-ethoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine?
4-N-[(3aR,4S,6R,6aS)-4-ethoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine has a molecular weight of 402.95 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3aR,4S,6R,6aS)-4-ethoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-2-propylsulfanylpyrimidine-4,5-diamine is sourced from PubChem (CID 89036173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).