6-[(amino-imino-methylidene-λ6-sulfanyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

C24H27FN6O4S — CID 123889030

IUPAC6-[(amino-imino-methylidene-λ6-sulfanyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILES[H]N=S(=C)(N)N(CC1COC(C)(C)O1)c1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C24H27FN6O4S/c1-24(2)33-14-19(35-24)13-31(36(3,27)28)21-12-20(22(26)32)29-23(30-21)15-4-8-17(9-5-15)34-18-10-6-16(25)7-11-18/h4-12,19H,3,13-14H2,1-2H3,(H2,26,32)(H3,27,28)
InChIKeyKYKNDTDIHFZYMB-UHFFFAOYSA-N
MW514.58 g/mol
LogP3.27
Rot. Bonds8

About 6-[(amino-imino-methylidene-λ6-sulfanyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

6-[(amino-imino-methylidene-λ6-sulfanyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 123889030) has the molecular formula C24H27FN6O4S and a molecular weight of 514.58 g/mol. Its IUPAC name is 6-[(amino-imino-methylidene-λ6-sulfanyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(amino-imino-methylidene-λ6-sulfanyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID123889030
Molecular FormulaC24H27FN6O4S
Molecular Weight514.58 g/mol
Exact Mass514.18
IUPAC Name6-[(amino-imino-methylidene-λ6-sulfanyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILES[H]N=S(=C)(N)N(CC1COC(C)(C)O1)c1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C24H27FN6O4S/c1-24(2)33-14-19(35-24)13-31(36(3,27)28)21-12-20(22(26)32)29-23(30-21)15-4-8-17(9-5-15)34-18-10-6-16(25)7-11-18/h4-12,19H,3,13-14H2,1-2H3,(H2,26,32)(H3,27,28)
InChIKeyKYKNDTDIHFZYMB-UHFFFAOYSA-N
XLogP3.27
TPSA149.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(amino-imino-methylidene-λ6-sulfanyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(amino-imino-methylidene-λ6-sulfanyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (CID 123889030) is 6-[(amino-imino-methylidene-λ6-sulfanyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(amino-imino-methylidene-λ6-sulfanyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(amino-imino-methylidene-λ6-sulfanyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is [H]N=S(=C)(N)N(CC1COC(C)(C)O1)c1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 6-[(amino-imino-methylidene-λ6-sulfanyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is KYKNDTDIHFZYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O4S/c1-24(2)33-14-19(35-24)13-31(36(3,27)28)21-12-20(22(26)32)29-23(30-21)15-4-8-17(9-5-15)34-18-10-6-16(25)7-11-18/h4-12,19H,3,13-14H2,1-2H3,(H2,26,32)(H3,27,28).
What are the key properties of 6-[(amino-imino-methylidene-λ6-sulfanyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
6-[(amino-imino-methylidene-λ6-sulfanyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 514.58 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(amino-imino-methylidene-λ6-sulfanyl)-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 123889030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).