N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

C21H26N4O — CID 138384882

IUPACN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCC1(C)CC(CCNc2ncnc3cc[nH]c23)(c2ccccc2)CCO1
InChIInChI=1S/C21H26N4O/c1-20(2)14-21(10-13-26-20,16-6-4-3-5-7-16)9-12-23-19-18-17(8-11-22-18)24-15-25-19/h3-8,11,15,22H,9-10,12-14H2,1-2H3,(H,23,24,25)
InChIKeyOODCQKCXUZMTAM-UHFFFAOYSA-N
MW350.47 g/mol
LogP4.29
Rot. Bonds5

About N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 138384882) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID138384882
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC NameN-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCC1(C)CC(CCNc2ncnc3cc[nH]c23)(c2ccccc2)CCO1
InChIInChI=1S/C21H26N4O/c1-20(2)14-21(10-13-26-20,16-6-4-3-5-7-16)9-12-23-19-18-17(8-11-22-18)24-15-25-19/h3-8,11,15,22H,9-10,12-14H2,1-2H3,(H,23,24,25)
InChIKeyOODCQKCXUZMTAM-UHFFFAOYSA-N
XLogP4.29
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56749765
3-tert-butyl-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]aniline
CID 53387394
4-[2-(dimethylsulfamoylamino)ethyl]-2,2-dimethyl-4-phenyloxane
CID 131909737
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-4-(4-pyrazol-1-ylphenyl)pyrimidin-2-amine
CID 73388902
4-N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-2-methylpyrimidine-4,6-diamine
CID 97132520
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]-3-propan-2-ylaniline
CID 53387392
N-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]benzenesulfonamide
CID 1076269
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
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 56708996
(1S)-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine
CID 1341544

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (CID 138384882) is N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is CC1(C)CC(CCNc2ncnc3cc[nH]c23)(c2ccccc2)CCO1.
What is the InChIKey of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is OODCQKCXUZMTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-20(2)14-21(10-13-26-20,16-6-4-3-5-7-16)9-12-23-19-18-17(8-11-22-18)24-15-25-19/h3-8,11,15,22H,9-10,12-14H2,1-2H3,(H,23,24,25).
What are the key properties of N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 350.47 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 138384882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).