4-N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-methylpyrimidine-4,6-diamine

C20H28N4O — CID 97132520

IUPAC4-N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-methylpyrimidine-4,6-diamine
SMILESCc1nc(N)cc(NCC[C@]2(c3ccccc3)CCOC(C)(C)C2)n1
InChIInChI=1S/C20H28N4O/c1-15-23-17(21)13-18(24-15)22-11-9-20(16-7-5-4-6-8-16)10-12-25-19(2,3)14-20/h4-8,13H,9-12,14H2,1-3H3,(H3,21,22,23,24)/t20-/m0/s1
InChIKeyWDYABRIWZCCZFM-FQEVSTJZSA-N
MW340.47 g/mol
LogP3.70
Rot. Bonds5

About 4-N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-methylpyrimidine-4,6-diamine

4-N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-methylpyrimidine-4,6-diamine (PubChem CID 97132520) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 4-N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-methylpyrimidine-4,6-diamine
PubChem CID97132520
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name4-N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-methylpyrimidine-4,6-diamine
SMILESCc1nc(N)cc(NCC[C@]2(c3ccccc3)CCOC(C)(C)C2)n1
InChIInChI=1S/C20H28N4O/c1-15-23-17(21)13-18(24-15)22-11-9-20(16-7-5-4-6-8-16)10-12-25-19(2,3)14-20/h4-8,13H,9-12,14H2,1-3H3,(H3,21,22,23,24)/t20-/m0/s1
InChIKeyWDYABRIWZCCZFM-FQEVSTJZSA-N
XLogP3.70
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
CID 53387394
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-3-propan-2-ylaniline
CID 53387392
3-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]benzoic acid
CID 53388189
1-amino-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]cyclopropane-1-carboxamide
CID 56861115
(1S)-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine
CID 1341544
4-[2-(dimethylsulfamoylamino)ethyl]-2,2-dimethyl-4-phenyloxane
CID 131909737
2-[2-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethylamino]pyrimidin-4-yl]benzonitrile
CID 73388901
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 138384882
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56749765
N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-propan-2-ylsulfanylacetamide
CID 126438751
6-(2,5-difluorophenyl)-N-[2-[4-(3-fluorophenyl)-2,2-dimethyloxan-4-yl]ethyl]pyrazin-2-amine
CID 73389061
N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-6-methyl-4-oxopyran-2-carboxamide
CID 99939846

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-methylpyrimidine-4,6-diamine (CID 97132520) is 4-N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-methylpyrimidine-4,6-diamine is Cc1nc(N)cc(NCC[C@]2(c3ccccc3)CCOC(C)(C)C2)n1.
What is the InChIKey of 4-N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-methylpyrimidine-4,6-diamine?
The InChIKey is WDYABRIWZCCZFM-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28N4O/c1-15-23-17(21)13-18(24-15)22-11-9-20(16-7-5-4-6-8-16)10-12-25-19(2,3)14-20/h4-8,13H,9-12,14H2,1-3H3,(H3,21,22,23,24)/t20-/m0/s1.
What are the key properties of 4-N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-methylpyrimidine-4,6-diamine?
4-N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-methylpyrimidine-4,6-diamine has a molecular weight of 340.47 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 97132520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).