N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-9,10-dioxoanthracene-2-carboxamide

C28H29N5O3 — CID 141223961

IUPACN-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-9,10-dioxoanthracene-2-carboxamide
SMILESCc1nc(NC2CCC(NC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)CC2)cc(N(C)C)n1
InChIInChI=1S/C28H29N5O3/c1-16-29-24(15-25(30-16)33(2)3)31-18-9-11-19(12-10-18)32-28(36)17-8-13-22-23(14-17)27(35)21-7-5-4-6-20(21)26(22)34/h4-8,13-15,18-19H,9-12H2,1-3H3,(H,32,36)(H,29,30,31)
InChIKeyDVEOOBDDKIQCSD-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.78
Rot. Bonds5

About N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-9,10-dioxoanthracene-2-carboxamide

N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-9,10-dioxoanthracene-2-carboxamide (PubChem CID 141223961) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-9,10-dioxoanthracene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-9,10-dioxoanthracene-2-carboxamide
PubChem CID141223961
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC NameN-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-9,10-dioxoanthracene-2-carboxamide
SMILESCc1nc(NC2CCC(NC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)CC2)cc(N(C)C)n1
InChIInChI=1S/C28H29N5O3/c1-16-29-24(15-25(30-16)33(2)3)31-18-9-11-19(12-10-18)32-28(36)17-8-13-22-23(14-17)27(35)21-7-5-4-6-20(21)26(22)34/h4-8,13-15,18-19H,9-12H2,1-3H3,(H,32,36)(H,29,30,31)
InChIKeyDVEOOBDDKIQCSD-UHFFFAOYSA-N
XLogP3.78
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-9,10-dioxoanthracene-2-carboxamide with MolForge

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Related Compounds

[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]carbamic acid
CID 68977621
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-3-ethoxybenzamide
CID 11574826
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]thiophene-2-carboxamide
CID 141223776
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 141223813
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-4-(1,3-oxazol-5-yl)benzamide
CID 141223965
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide
CID 141223984
2-(1-benzothiophen-3-yl)-N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 141223779
1-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-3-(2-ethoxyphenyl)urea
CID 11654518
4-N,4-N,2-trimethyl-6-N-[4-(2-phenylethylamino)cyclohexyl]pyrimidine-4,6-diamine
CID 91320744
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]-3-methylbenzamide
CID 45485077
1-(3,4-dimethoxyphenyl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]urea
CID 68979415
N-[6-(dimethylamino)-2-methylpyrimidin-4-yl]benzamide
CID 65389150

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-9,10-dioxoanthracene-2-carboxamide?
The IUPAC name of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-9,10-dioxoanthracene-2-carboxamide (CID 141223961) is N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-9,10-dioxoanthracene-2-carboxamide.
What is the SMILES notation for N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-9,10-dioxoanthracene-2-carboxamide?
The canonical SMILES for N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-9,10-dioxoanthracene-2-carboxamide is Cc1nc(NC2CCC(NC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)CC2)cc(N(C)C)n1.
What is the InChIKey of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-9,10-dioxoanthracene-2-carboxamide?
The InChIKey is DVEOOBDDKIQCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-16-29-24(15-25(30-16)33(2)3)31-18-9-11-19(12-10-18)32-28(36)17-8-13-22-23(14-17)27(35)21-7-5-4-6-20(21)26(22)34/h4-8,13-15,18-19H,9-12H2,1-3H3,(H,32,36)(H,29,30,31).
What are the key properties of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-9,10-dioxoanthracene-2-carboxamide?
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-9,10-dioxoanthracene-2-carboxamide has a molecular weight of 483.57 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-9,10-dioxoanthracene-2-carboxamide is sourced from PubChem (CID 141223961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).