3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid

C9H9ClN4O2 — CID 87445346

IUPAC3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid
SMILESCc1nc(N)nc(Cl)c1C#CCNC(=O)O
InChIInChI=1S/C9H9ClN4O2/c1-5-6(3-2-4-12-9(15)16)7(10)14-8(11)13-5/h12H,4H2,1H3,(H,15,16)(H2,11,13,14)
InChIKeyHRORDHKDOMNGCI-UHFFFAOYSA-N
MW240.65 g/mol
LogP0.64
Rot. Bonds1

About 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid

3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid (PubChem CID 87445346) has the molecular formula C9H9ClN4O2 and a molecular weight of 240.65 g/mol. Its IUPAC name is 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid.

Molecular Properties

Compound Name3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid
PubChem CID87445346
Molecular FormulaC9H9ClN4O2
Molecular Weight240.65 g/mol
Exact Mass240.04
IUPAC Name3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid
SMILESCc1nc(N)nc(Cl)c1C#CCNC(=O)O
InChIInChI=1S/C9H9ClN4O2/c1-5-6(3-2-4-12-9(15)16)7(10)14-8(11)13-5/h12H,4H2,1H3,(H,15,16)(H2,11,13,14)
InChIKeyHRORDHKDOMNGCI-UHFFFAOYSA-N
XLogP0.64
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.65
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methyl]carbamate
CID 151154584
[2-Tert-butyl-6-chloro-5-(trifluoromethyl)pyrimidin-4-yl]methylcarbamic acid
CID 151154585
3-[2-Amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]prop-2-ynylcarbamic acid
CID 68959376
tert-Butyl 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamate
CID 86633394
3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid;tert-butyl N-prop-2-ynylcarbamate
CID 87445345
tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]-N-(prop-2-ynylcarbamoyloxy)carbamate
CID 87445347
4-[2-Amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]but-3-ynylcarbamic acid
CID 91487531
(2,6-Dichloro-5-methylpyrimidin-4-yl)methyl-methylcarbamic acid
CID 118141130
3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-(2-methylpropyl)carbamate
CID 142784936
3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl N-tert-butylcarbamate
CID 142791381
tert-butyl N-[3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate
CID 161317815
4-(2-Amino-4-chloro-6-methylpyrimidin-5-yl)-2-methylbut-3-yn-2-ol
CID 11528694

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid?
The IUPAC name of 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid (CID 87445346) is 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid.
What is the SMILES notation for 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid?
The canonical SMILES for 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid is 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?
The InChIKey is HRORDHKDOMNGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O2/c1-5-6(3-2-4-12-9(15)16)7(10)14-8(11)13-5/h12H,4H2,1H3,(H,15,16)(H2,11,13,14).
What are the key properties of 3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid?
3-(2-amino-4-chloro-6-methylpyrimidin-5-yl)prop-2-ynylcarbamic acid has a molecular weight of 240.65 g/mol, XLogP of 0.64, 1 rotatable bonds, 3 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 87445346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).