4-N-cycloheptyl-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine

C22H30N4O — CID 112880638

IUPAC4-N-cycloheptyl-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
SMILESc1ccc(-c2nc(NCC3CCCO3)cc(NC3CCCCCC3)n2)cc1
InChIInChI=1S/C22H30N4O/c1-2-7-12-18(11-6-1)24-21-15-20(23-16-19-13-8-14-27-19)25-22(26-21)17-9-4-3-5-10-17/h3-5,9-10,15,18-19H,1-2,6-8,11-14,16H2,(H2,23,24,25,26)
InChIKeyMSMVLJVVCPRELC-UHFFFAOYSA-N
MW366.51 g/mol
LogP4.87
Rot. Bonds6

About 4-N-cycloheptyl-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine

4-N-cycloheptyl-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine (PubChem CID 112880638) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 4-N-cycloheptyl-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cycloheptyl-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
PubChem CID112880638
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name4-N-cycloheptyl-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
SMILESc1ccc(-c2nc(NCC3CCCO3)cc(NC3CCCCCC3)n2)cc1
InChIInChI=1S/C22H30N4O/c1-2-7-12-18(11-6-1)24-21-15-20(23-16-19-13-8-14-27-19)25-22(26-21)17-9-4-3-5-10-17/h3-5,9-10,15,18-19H,1-2,6-8,11-14,16H2,(H2,23,24,25,26)
InChIKeyMSMVLJVVCPRELC-UHFFFAOYSA-N
XLogP4.87
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-hydrazinyl-N-(oxolan-2-ylmethyl)-2-phenylpyrimidin-4-amine
CID 115916260
6-N-[(2-methylphenyl)methyl]-4-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880613
6-(cycloheptylamino)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4-carboxamide
CID 112853574
6-N-[(2-fluorophenyl)methyl]-4-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880618
4-N-(2-ethoxyphenyl)-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880675
4-N-(4-chloro-2-methylphenyl)-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880669
4-N-ethyl-6-N-(oxolan-2-ylmethyl)-4-N,2-diphenylpyrimidine-4,6-diamine
CID 112880661
6-(4-methylpiperazin-1-yl)-N-(oxolan-2-ylmethyl)-2-phenylpyrimidin-4-amine
CID 112880607
4-N-(3-chloro-2-methylphenyl)-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880667
4-N-cyclohexyl-6-N-(furan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine
CID 112880164
4-N-cyclopentyl-6-N-(3-methylbutyl)-2-phenylpyrimidine-4,6-diamine
CID 112880067
2-N-cyclohexyl-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112884929

Frequently Asked Questions

What is the IUPAC name of 4-N-cycloheptyl-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-cycloheptyl-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine (CID 112880638) is 4-N-cycloheptyl-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cycloheptyl-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cycloheptyl-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine is c1ccc(-c2nc(NCC3CCCO3)cc(NC3CCCCCC3)n2)cc1.
What is the InChIKey of 4-N-cycloheptyl-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine?
The InChIKey is MSMVLJVVCPRELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-2-7-12-18(11-6-1)24-21-15-20(23-16-19-13-8-14-27-19)25-22(26-21)17-9-4-3-5-10-17/h3-5,9-10,15,18-19H,1-2,6-8,11-14,16H2,(H2,23,24,25,26).
What are the key properties of 4-N-cycloheptyl-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine?
4-N-cycloheptyl-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine has a molecular weight of 366.51 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cycloheptyl-6-N-(oxolan-2-ylmethyl)-2-phenylpyrimidine-4,6-diamine is sourced from PubChem (CID 112880638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).