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

C20H24Cl2N6O2 — CID 155089564

IUPAC6-amino-2-[3-(aminomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide
SMILESNCC1CC2(CCN(c3nc(N)c(-c4cccc(Cl)c4Cl)c(C(N)=O)n3)CC2)CO1
InChIInChI=1S/C20H24Cl2N6O2/c21-13-3-1-2-12(15(13)22)14-16(18(25)29)26-19(27-17(14)24)28-6-4-20(5-7-28)8-11(9-23)30-10-20/h1-3,11H,4-10,23H2,(H2,25,29)(H2,24,26,27)
InChIKeyVBWCFTWJANYUNS-UHFFFAOYSA-N
MW451.36 g/mol
LogP2.47
Rot. Bonds4

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

6-amino-2-[3-(aminomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide (PubChem CID 155089564) has the molecular formula C20H24Cl2N6O2 and a molecular weight of 451.36 g/mol. Its IUPAC name is 6-amino-2-[3-(aminomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-amino-2-[3-(aminomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide
PubChem CID155089564
Molecular FormulaC20H24Cl2N6O2
Molecular Weight451.36 g/mol
Exact Mass450.13
IUPAC Name6-amino-2-[3-(aminomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide
SMILESNCC1CC2(CCN(c3nc(N)c(-c4cccc(Cl)c4Cl)c(C(N)=O)n3)CC2)CO1
InChIInChI=1S/C20H24Cl2N6O2/c21-13-3-1-2-12(15(13)22)14-16(18(25)29)26-19(27-17(14)24)28-6-4-20(5-7-28)8-11(9-23)30-10-20/h1-3,11H,4-10,23H2,(H2,25,29)(H2,24,26,27)
InChIKeyVBWCFTWJANYUNS-UHFFFAOYSA-N
XLogP2.47
TPSA133.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3-(aminomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-amino-2-[3-(aminomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide (CID 155089564) is 6-amino-2-[3-(aminomethyl)-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-[3-(aminomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-amino-2-[3-(aminomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide is NCC1CC2(CCN(c3nc(N)c(-c4cccc(Cl)c4Cl)c(C(N)=O)n3)CC2)CO1.
What is the InChIKey of 6-amino-2-[3-(aminomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide?
The InChIKey is VBWCFTWJANYUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N6O2/c21-13-3-1-2-12(15(13)22)14-16(18(25)29)26-19(27-17(14)24)28-6-4-20(5-7-28)8-11(9-23)30-10-20/h1-3,11H,4-10,23H2,(H2,25,29)(H2,24,26,27).
What are the key properties of 6-amino-2-[3-(aminomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide?
6-amino-2-[3-(aminomethyl)-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 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[3-(aminomethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(2,3-dichlorophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 155089564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).