N,N-dimethyl-5-[[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methyl]pyrimidin-2-amine

C18H26N6O — CID 125012611

IUPACN,N-dimethyl-5-[[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methyl]pyrimidin-2-amine
SMILESCc1cc(C[C@@H]2COCCN(Cc3cnc(N(C)C)nc3)C2)ncn1
InChIInChI=1S/C18H26N6O/c1-14-6-17(22-13-21-14)7-15-10-24(4-5-25-12-15)11-16-8-19-18(20-9-16)23(2)3/h6,8-9,13,15H,4-5,7,10-12H2,1-3H3/t15-/m0/s1
InChIKeyVYYJKWWSRFRBMI-HNNXBMFYSA-N
MW342.45 g/mol
LogP1.33
Rot. Bonds5

About N,N-dimethyl-5-[[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methyl]pyrimidin-2-amine

N,N-dimethyl-5-[[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methyl]pyrimidin-2-amine (PubChem CID 125012611) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is N,N-dimethyl-5-[[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-[[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methyl]pyrimidin-2-amine
PubChem CID125012611
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC NameN,N-dimethyl-5-[[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methyl]pyrimidin-2-amine
SMILESCc1cc(C[C@@H]2COCCN(Cc3cnc(N(C)C)nc3)C2)ncn1
InChIInChI=1S/C18H26N6O/c1-14-6-17(22-13-21-14)7-15-10-24(4-5-25-12-15)11-16-8-19-18(20-9-16)23(2)3/h6,8-9,13,15H,4-5,7,10-12H2,1-3H3/t15-/m0/s1
InChIKeyVYYJKWWSRFRBMI-HNNXBMFYSA-N
XLogP1.33
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N,N-dimethyl-5-[[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methyl]pyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

(6R)-4-(2H-chromen-3-ylmethyl)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepane
CID 124949162
4-[[(6R)-4-[(4-methylphenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137090576
4-[[4-[(4-methylphenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 136844174
N-[1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]-6-methylpyrimidin-4-amine
CID 172881008
2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone
CID 124947573
1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-phenoxypropan-1-one
CID 124974870
4-[(1-methylpyrazol-4-yl)methyl]-6-[(2-methylpyrimidin-4-yl)methyl]-1,4-oxazepane
CID 102604299
4-[[4-[(5-methyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 155900435
N,N-dimethyl-5-[[(2R)-2-(4-methylpyrimidin-2-yl)morpholin-4-yl]methyl]pyrimidin-2-amine
CID 124964770
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone
CID 124990150
N,N-dimethyl-5-[[4-[(3-methylimidazol-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]pyrazin-2-amine
CID 110272077
4-[[(6S)-6-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepan-4-yl]methyl]phenol
CID 95847976

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methyl]pyrimidin-2-amine?
The IUPAC name of N,N-dimethyl-5-[[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methyl]pyrimidin-2-amine (CID 125012611) is N,N-dimethyl-5-[[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N,N-dimethyl-5-[[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for N,N-dimethyl-5-[[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methyl]pyrimidin-2-amine is Cc1cc(C[C@@H]2COCCN(Cc3cnc(N(C)C)nc3)C2)ncn1.
What is the InChIKey of N,N-dimethyl-5-[[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methyl]pyrimidin-2-amine?
The InChIKey is VYYJKWWSRFRBMI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-14-6-17(22-13-21-14)7-15-10-24(4-5-25-12-15)11-16-8-19-18(20-9-16)23(2)3/h6,8-9,13,15H,4-5,7,10-12H2,1-3H3/t15-/m0/s1.
What are the key properties of N,N-dimethyl-5-[[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methyl]pyrimidin-2-amine?
N,N-dimethyl-5-[[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methyl]pyrimidin-2-amine has a molecular weight of 342.45 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 125012611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).