N-[4-[[[4-(dimethylamino)-8H-cyclohepta[d]pyrimidin-2-yl]amino]methyl]cyclohexyl]formamide

C19H27N5O — CID 142228531

IUPACN-[4-[[[4-(dimethylamino)-8H-cyclohepta[d]pyrimidin-2-yl]amino]methyl]cyclohexyl]formamide
SMILESCN(C)c1nc(NCC2CCC(NC=O)CC2)nc2c1=CC=CCC=2
InChIInChI=1S/C19H27N5O/c1-24(2)18-16-6-4-3-5-7-17(16)22-19(23-18)20-12-14-8-10-15(11-9-14)21-13-25/h3-4,6-7,13-15H,5,8-12H2,1-2H3,(H,20,22)(H,21,25)
InChIKeyRTLUKUPGYZCXMR-UHFFFAOYSA-N
MW341.46 g/mol
LogP0.78
Rot. Bonds6

About N-[4-[[[4-(dimethylamino)-8H-cyclohepta[d]pyrimidin-2-yl]amino]methyl]cyclohexyl]formamide

N-[4-[[[4-(dimethylamino)-8H-cyclohepta[d]pyrimidin-2-yl]amino]methyl]cyclohexyl]formamide (PubChem CID 142228531) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is N-[4-[[[4-(dimethylamino)-8H-cyclohepta[d]pyrimidin-2-yl]amino]methyl]cyclohexyl]formamide.

Molecular Properties

Compound NameN-[4-[[[4-(dimethylamino)-8H-cyclohepta[d]pyrimidin-2-yl]amino]methyl]cyclohexyl]formamide
PubChem CID142228531
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC NameN-[4-[[[4-(dimethylamino)-8H-cyclohepta[d]pyrimidin-2-yl]amino]methyl]cyclohexyl]formamide
SMILESCN(C)c1nc(NCC2CCC(NC=O)CC2)nc2c1=CC=CCC=2
InChIInChI=1S/C19H27N5O/c1-24(2)18-16-6-4-3-5-7-17(16)22-19(23-18)20-12-14-8-10-15(11-9-14)21-13-25/h3-4,6-7,13-15H,5,8-12H2,1-2H3,(H,20,22)(H,21,25)
InChIKeyRTLUKUPGYZCXMR-UHFFFAOYSA-N
XLogP0.78
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N,4-N-dimethyl-2-N-[(5S)-5-methylheptan-2-yl]-6H-cyclohepta[d]pyrimidine-2,4-diamine
CID 142230474
4-N,4-N-dimethyl-2-N-(4-methylcyclohexyl)-8H-cyclohepta[d]pyrimidine-2,4-diamine
CID 142230849
4-N,4-N-dimethyl-2-N-[(4-methylcyclohexyl)methyl]-6H-cyclohepta[d]pyrimidine-2,4-diamine
CID 142230886
2-N-(cyclohexylmethyl)-4-N,4-N-diethyl-6H-cyclohepta[d]pyrimidine-2,4-diamine
CID 142231142

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[4-(dimethylamino)-8H-cyclohepta[d]pyrimidin-2-yl]amino]methyl]cyclohexyl]formamide?
The IUPAC name of N-[4-[[[4-(dimethylamino)-8H-cyclohepta[d]pyrimidin-2-yl]amino]methyl]cyclohexyl]formamide (CID 142228531) is N-[4-[[[4-(dimethylamino)-8H-cyclohepta[d]pyrimidin-2-yl]amino]methyl]cyclohexyl]formamide.
What is the SMILES notation for N-[4-[[[4-(dimethylamino)-8H-cyclohepta[d]pyrimidin-2-yl]amino]methyl]cyclohexyl]formamide?
The canonical SMILES for N-[4-[[[4-(dimethylamino)-8H-cyclohepta[d]pyrimidin-2-yl]amino]methyl]cyclohexyl]formamide is CN(C)c1nc(NCC2CCC(NC=O)CC2)nc2c1=CC=CCC=2.
What is the InChIKey of N-[4-[[[4-(dimethylamino)-8H-cyclohepta[d]pyrimidin-2-yl]amino]methyl]cyclohexyl]formamide?
The InChIKey is RTLUKUPGYZCXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O/c1-24(2)18-16-6-4-3-5-7-17(16)22-19(23-18)20-12-14-8-10-15(11-9-14)21-13-25/h3-4,6-7,13-15H,5,8-12H2,1-2H3,(H,20,22)(H,21,25).
What are the key properties of N-[4-[[[4-(dimethylamino)-8H-cyclohepta[d]pyrimidin-2-yl]amino]methyl]cyclohexyl]formamide?
N-[4-[[[4-(dimethylamino)-8H-cyclohepta[d]pyrimidin-2-yl]amino]methyl]cyclohexyl]formamide has a molecular weight of 341.46 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[4-(dimethylamino)-8H-cyclohepta[d]pyrimidin-2-yl]amino]methyl]cyclohexyl]formamide is sourced from PubChem (CID 142228531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).