3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid;tert-butyl N-prop-2-ynylcarbamate

C17H22ClN5O4 — CID 87445345

IUPAC3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid;tert-butyl N-prop-2-ynylcarbamate
SMILESC#CCNC(=O)OC(C)(C)C.Cc1nc(N)nc(Cl)c1C#CCNC(=O)O
InChIInChI=1S/C9H9ClN4O2.C8H13NO2/c1-5-6(3-2-4-12-9(15)16)7(10)14-8(11)13-5;1-5-6-9-7(10)11-8(2,3)4/h12H,4H2,1H3,(H,15,16)(H2,11,13,14);1H,6H2,2-4H3,(H,9,10)
InChIKeyKFZABEKYZHHTTC-UHFFFAOYSA-N
MW395.85 g/mol
LogP1.78
Rot. Bonds2

About 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid;tert-butyl N-prop-2-ynylcarbamate

3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid;tert-butyl N-prop-2-ynylcarbamate (PubChem CID 87445345) has the molecular formula C17H22ClN5O4 and a molecular weight of 395.85 g/mol. Its IUPAC name is 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid;tert-butyl N-prop-2-ynylcarbamate.

Molecular Properties

Compound Name3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid;tert-butyl N-prop-2-ynylcarbamate
PubChem CID87445345
Molecular FormulaC17H22ClN5O4
Molecular Weight395.85 g/mol
Exact Mass395.14
IUPAC Name3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid;tert-butyl N-prop-2-ynylcarbamate
SMILESC#CCNC(=O)OC(C)(C)C.Cc1nc(N)nc(Cl)c1C#CCNC(=O)O
InChIInChI=1S/C9H9ClN4O2.C8H13NO2/c1-5-6(3-2-4-12-9(15)16)7(10)14-8(11)13-5;1-5-6-9-7(10)11-8(2,3)4/h12H,4H2,1H3,(H,15,16)(H2,11,13,14);1H,6H2,2-4H3,(H,9,10)
InChIKeyKFZABEKYZHHTTC-UHFFFAOYSA-N
XLogP1.78
TPSA139.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid;tert-butyl N-prop-2-ynylcarbamate?
The IUPAC name of 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid;tert-butyl N-prop-2-ynylcarbamate (CID 87445345) is 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid;tert-butyl N-prop-2-ynylcarbamate.
What is the SMILES notation for 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid;tert-butyl N-prop-2-ynylcarbamate?
The canonical SMILES for 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid;tert-butyl N-prop-2-ynylcarbamate is C#CCNC(=O)OC(C)(C)C.Cc1nc(N)nc(Cl)c1C#CCNC(=O)O.
What is the InChIKey of 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid;tert-butyl N-prop-2-ynylcarbamate?
The InChIKey is KFZABEKYZHHTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O2.C8H13NO2/c1-5-6(3-2-4-12-9(15)16)7(10)14-8(11)13-5;1-5-6-9-7(10)11-8(2,3)4/h12H,4H2,1H3,(H,15,16)(H2,11,13,14);1H,6H2,2-4H3,(H,9,10).
What are the key properties of 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid;tert-butyl N-prop-2-ynylcarbamate?
3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid;tert-butyl N-prop-2-ynylcarbamate has a molecular weight of 395.85 g/mol, XLogP of 1.78, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid;tert-butyl N-prop-2-ynylcarbamate is sourced from PubChem (CID 87445345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).