[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]-methylcarbamic acid

C19H25ClN4O3 — CID 137350692

IUPAC[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]-methylcarbamic acid
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(N(C)C(=O)O)n2)cc1Cl
InChIInChI=1S/C19H25ClN4O3/c1-12(2)10-19(3,21)11-27-16-6-5-13(9-14(16)20)15-7-8-22-17(23-15)24(4)18(25)26/h5-9,12H,10-11,21H2,1-4H3,(H,25,26)/t19-/m0/s1
InChIKeyHRBNMZZQUBDPPZ-IBGZPJMESA-N
MW392.89 g/mol
LogP4.05
Rot. Bonds7

About [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]-methylcarbamic acid

[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]-methylcarbamic acid (PubChem CID 137350692) has the molecular formula C19H25ClN4O3 and a molecular weight of 392.89 g/mol. Its IUPAC name is [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]-methylcarbamic acid
PubChem CID137350692
Molecular FormulaC19H25ClN4O3
Molecular Weight392.89 g/mol
Exact Mass392.16
IUPAC Name[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]-methylcarbamic acid
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc(N(C)C(=O)O)n2)cc1Cl
InChIInChI=1S/C19H25ClN4O3/c1-12(2)10-19(3,21)11-27-16-6-5-13(9-14(16)20)15-7-8-22-17(23-15)24(4)18(25)26/h5-9,12H,10-11,21H2,1-4H3,(H,25,26)/t19-/m0/s1
InChIKeyHRBNMZZQUBDPPZ-IBGZPJMESA-N
XLogP4.05
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[5-[(2R)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid
CID 135325687
[4-[5-[(2S)-2-amino-2,4-dimethylpentoxy]-6-methyl-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid
CID 135325635
[4-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]-2-pyridinyl] carbamate
CID 118420360
methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]carbamate;methyl N-[4-[3-chloro-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]pyrimidin-2-yl]carbamate
CID 160961778
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]-methylcarbamic acid
CID 135325646
[4-[5-(2-amino-2,4-dimethylpentoxy)-6-methyl-2-pyridinyl]-2-pyridinyl]carbamic acid
CID 118420194
1-(2-chloro-4-pyridazin-4-ylphenoxy)-2,4-dimethylpentan-2-amine
CID 150312529
[4-[4-(2-amino-2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamic acid
CID 135282057
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyclopropylphenyl]-2-pyridinyl]-methylcarbamic acid
CID 135325673
1-[2-chloro-4-(2-methyl-1H-imidazo[4,5-b]pyridin-7-yl)phenoxy]-2,4-dimethylpentan-2-amine
CID 137459412
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]pyrimidin-2-yl] carbamate
CID 175068700
N-[4-[4-(2-amino-2,4-dimethylpentoxy)-3-chlorophenyl]-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine
CID 135284503

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]-methylcarbamic acid?
The IUPAC name of [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]-methylcarbamic acid (CID 137350692) is [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]-methylcarbamic acid.
What is the SMILES notation for [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]-methylcarbamic acid?
The canonical SMILES for [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]-methylcarbamic acid is CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(N(C)C(=O)O)n2)cc1Cl.
What is the InChIKey of [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]-methylcarbamic acid?
The InChIKey is HRBNMZZQUBDPPZ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H25ClN4O3/c1-12(2)10-19(3,21)11-27-16-6-5-13(9-14(16)20)15-7-8-22-17(23-15)24(4)18(25)26/h5-9,12H,10-11,21H2,1-4H3,(H,25,26)/t19-/m0/s1.
What are the key properties of [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]-methylcarbamic acid?
[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]-methylcarbamic acid has a molecular weight of 392.89 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]-methylcarbamic acid is sourced from PubChem (CID 137350692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).