methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]pyrimidin-2-yl]-2-pyridinyl]carbamate

C18H25N5O3 — CID 118429813

IUPACmethyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]pyrimidin-2-yl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2ncc(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIInChI=1S/C18H25N5O3/c1-12(2)8-18(3,19)11-26-14-9-21-16(22-10-14)13-5-6-20-15(7-13)23-17(24)25-4/h5-7,9-10,12H,8,11,19H2,1-4H3,(H,20,23,24)/t18-/m0/s1
InChIKeyDMQUKGCEMCHERU-SFHVURJKSA-N
MW359.43 g/mol
LogP2.86
Rot. Bonds7

About methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]pyrimidin-2-yl]-2-pyridinyl]carbamate

methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]pyrimidin-2-yl]-2-pyridinyl]carbamate (PubChem CID 118429813) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]pyrimidin-2-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]pyrimidin-2-yl]-2-pyridinyl]carbamate
PubChem CID118429813
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Namemethyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]pyrimidin-2-yl]-2-pyridinyl]carbamate
SMILESCOC(=O)Nc1cc(-c2ncc(OC[C@@](C)(N)CC(C)C)cn2)ccn1
InChIInChI=1S/C18H25N5O3/c1-12(2)8-18(3,19)11-26-14-9-21-16(22-10-14)13-5-6-20-15(7-13)23-17(24)25-4/h5-7,9-10,12H,8,11,19H2,1-4H3,(H,20,23,24)/t18-/m0/s1
InChIKeyDMQUKGCEMCHERU-SFHVURJKSA-N
XLogP2.86
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]pyrimidin-2-yl]-2-pyridinyl]carbamate?
The IUPAC name of methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]pyrimidin-2-yl]-2-pyridinyl]carbamate (CID 118429813) is methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]pyrimidin-2-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]pyrimidin-2-yl]-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]pyrimidin-2-yl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2ncc(OC[C@@](C)(N)CC(C)C)cn2)ccn1.
What is the InChIKey of methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]pyrimidin-2-yl]-2-pyridinyl]carbamate?
The InChIKey is DMQUKGCEMCHERU-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-12(2)8-18(3,19)11-26-14-9-21-16(22-10-14)13-5-6-20-15(7-13)23-17(24)25-4/h5-7,9-10,12H,8,11,19H2,1-4H3,(H,20,23,24)/t18-/m0/s1.
What are the key properties of methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]pyrimidin-2-yl]-2-pyridinyl]carbamate?
methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]pyrimidin-2-yl]-2-pyridinyl]carbamate has a molecular weight of 359.43 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]pyrimidin-2-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 118429813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).