[5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-2-methylpyrimidin-4-yl] N-methylcarbamate

C19H19N9O3 — CID 130443017

IUPAC[5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-2-methylpyrimidin-4-yl] N-methylcarbamate
SMILESCNC(=O)Oc1nc(C)ncc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C19H19N9O3/c1-10-23-8-14(18(25-10)31-19(30)20-2)28-17(29)15-16(26-12-5-21-9-22-6-12)24-7-13(27-15)11-3-4-11/h5-9,11H,3-4H2,1-2H3,(H,20,30)(H,24,26)(H,28,29)
InChIKeyXGHQJKDDZBSJOX-UHFFFAOYSA-N
MW421.42 g/mol
LogP1.96
Rot. Bonds6

About [5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-2-methylpyrimidin-4-yl] N-methylcarbamate

[5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-2-methylpyrimidin-4-yl] N-methylcarbamate (PubChem CID 130443017) has the molecular formula C19H19N9O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is [5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-2-methylpyrimidin-4-yl] N-methylcarbamate.

Molecular Properties

Compound Name[5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-2-methylpyrimidin-4-yl] N-methylcarbamate
PubChem CID130443017
Molecular FormulaC19H19N9O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name[5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-2-methylpyrimidin-4-yl] N-methylcarbamate
SMILESCNC(=O)Oc1nc(C)ncc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C19H19N9O3/c1-10-23-8-14(18(25-10)31-19(30)20-2)28-17(29)15-16(26-12-5-21-9-22-6-12)24-7-13(27-15)11-3-4-11/h5-9,11H,3-4H2,1-2H3,(H,20,30)(H,24,26)(H,28,29)
InChIKeyXGHQJKDDZBSJOX-UHFFFAOYSA-N
XLogP1.96
TPSA156.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-2-methylpyrimidin-4-yl] N-methylcarbamate?
The IUPAC name of [5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-2-methylpyrimidin-4-yl] N-methylcarbamate (CID 130443017) is [5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-2-methylpyrimidin-4-yl] N-methylcarbamate.
What is the SMILES notation for [5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-2-methylpyrimidin-4-yl] N-methylcarbamate?
The canonical SMILES for [5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-2-methylpyrimidin-4-yl] N-methylcarbamate is CNC(=O)Oc1nc(C)ncc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1.
What is the InChIKey of [5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-2-methylpyrimidin-4-yl] N-methylcarbamate?
The InChIKey is XGHQJKDDZBSJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N9O3/c1-10-23-8-14(18(25-10)31-19(30)20-2)28-17(29)15-16(26-12-5-21-9-22-6-12)24-7-13(27-15)11-3-4-11/h5-9,11H,3-4H2,1-2H3,(H,20,30)(H,24,26)(H,28,29).
What are the key properties of [5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-2-methylpyrimidin-4-yl] N-methylcarbamate?
[5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-2-methylpyrimidin-4-yl] N-methylcarbamate has a molecular weight of 421.42 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carbonyl]amino]-2-methylpyrimidin-4-yl] N-methylcarbamate is sourced from PubChem (CID 130443017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).