6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide

C20H24Cl2N6O2 — CID 155089349

IUPAC6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide
SMILESC[C@@H]1OCC2(CCN(c3nc(N)c(-c4cccc(Cl)c4Cl)c(C(N)=O)n3)CC2)[C@@H]1N
InChIInChI=1S/C20H24Cl2N6O2/c1-10-16(23)20(9-30-10)5-7-28(8-6-20)19-26-15(18(25)29)13(17(24)27-19)11-3-2-4-12(21)14(11)22/h2-4,10,16H,5-9,23H2,1H3,(H2,25,29)(H2,24,26,27)/t10-,16+/m0/s1
InChIKeyOVNUPQDCYGPJAD-MGPLVRAMSA-N
MW451.36 g/mol
LogP2.46
Rot. Bonds3

About 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide

6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide (PubChem CID 155089349) has the molecular formula C20H24Cl2N6O2 and a molecular weight of 451.36 g/mol. Its IUPAC name is 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide
PubChem CID155089349
Molecular FormulaC20H24Cl2N6O2
Molecular Weight451.36 g/mol
Exact Mass450.13
IUPAC Name6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide
SMILESC[C@@H]1OCC2(CCN(c3nc(N)c(-c4cccc(Cl)c4Cl)c(C(N)=O)n3)CC2)[C@@H]1N
InChIInChI=1S/C20H24Cl2N6O2/c1-10-16(23)20(9-30-10)5-7-28(8-6-20)19-26-15(18(25)29)13(17(24)27-19)11-3-2-4-12(21)14(11)22/h2-4,10,16H,5-9,23H2,1H3,(H2,25,29)(H2,24,26,27)/t10-,16+/m0/s1
InChIKeyOVNUPQDCYGPJAD-MGPLVRAMSA-N
XLogP2.46
TPSA133.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide (CID 155089349) is 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide is C[C@@H]1OCC2(CCN(c3nc(N)c(-c4cccc(Cl)c4Cl)c(C(N)=O)n3)CC2)[C@@H]1N.
What is the InChIKey of 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide?
The InChIKey is OVNUPQDCYGPJAD-MGPLVRAMSA-N. The full InChI is InChI=1S/C20H24Cl2N6O2/c1-10-16(23)20(9-30-10)5-7-28(8-6-20)19-26-15(18(25)29)13(17(24)27-19)11-3-2-4-12(21)14(11)22/h2-4,10,16H,5-9,23H2,1H3,(H2,25,29)(H2,24,26,27)/t10-,16+/m0/s1.
What are the key properties of 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide?
6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide has a molecular weight of 451.36 g/mol, XLogP of 2.46, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 155089349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).