4-[[4-(aminomethyl)oxan-4-yl]amino]-5-bromo-1H-pyrimidin-6-one

C10H15BrN4O2 — CID 136819575

IUPAC4-[[4-(aminomethyl)oxan-4-yl]amino]-5-bromo-1H-pyrimidin-6-one
SMILESNCC1(Nc2nc[nH]c(=O)c2Br)CCOCC1
InChIInChI=1S/C10H15BrN4O2/c11-7-8(13-6-14-9(7)16)15-10(5-12)1-3-17-4-2-10/h6H,1-5,12H2,(H2,13,14,15,16)
InChIKeyGPMTYVPMNGNPNP-UHFFFAOYSA-N
MW303.16 g/mol
LogP0.45
Rot. Bonds3

About 4-[[4-(aminomethyl)oxan-4-yl]amino]-5-bromo-1H-pyrimidin-6-one

4-[[4-(aminomethyl)oxan-4-yl]amino]-5-bromo-1H-pyrimidin-6-one (PubChem CID 136819575) has the molecular formula C10H15BrN4O2 and a molecular weight of 303.16 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)oxan-4-yl]amino]-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[4-(aminomethyl)oxan-4-yl]amino]-5-bromo-1H-pyrimidin-6-one
PubChem CID136819575
Molecular FormulaC10H15BrN4O2
Molecular Weight303.16 g/mol
Exact Mass302.04
IUPAC Name4-[[4-(aminomethyl)oxan-4-yl]amino]-5-bromo-1H-pyrimidin-6-one
SMILESNCC1(Nc2nc[nH]c(=O)c2Br)CCOCC1
InChIInChI=1S/C10H15BrN4O2/c11-7-8(13-6-14-9(7)16)15-10(5-12)1-3-17-4-2-10/h6H,1-5,12H2,(H2,13,14,15,16)
InChIKeyGPMTYVPMNGNPNP-UHFFFAOYSA-N
XLogP0.45
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-[(4-methyloxan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136723606
4-[[4-(aminomethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136819503
5-amino-4-[[4-(aminomethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
CID 136819535
4-[[4-(aminomethyl)oxan-4-yl]amino]-5-chloro-1H-pyrimidin-6-one
CID 136819617
5-bromo-4-[(3-methyloxan-3-yl)amino]-1H-pyrimidin-6-one
CID 136824070
5-bromo-4-(oxan-4-ylamino)-1H-pyrimidin-6-one
CID 136956147
5-bromo-4-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136956643
5-bromo-4-[1-(oxolan-3-yl)ethylamino]-1H-pyrimidin-6-one
CID 136957314
5-bromo-4-[(4-methyloxan-4-yl)amino]-1H-pyrimidin-6-one
CID 136971604
5-amino-4-(oxan-4-ylmethylamino)-1H-pyrimidin-6-one
CID 136975718
4-[[4-(aminomethyl)oxan-4-yl]amino]-5-iodo-1H-pyrimidin-6-one
CID 137003241
5-bromo-4-[1-(oxan-4-yl)ethylamino]-1H-pyrimidin-6-one
CID 137005006

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)oxan-4-yl]amino]-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[[4-(aminomethyl)oxan-4-yl]amino]-5-bromo-1H-pyrimidin-6-one (CID 136819575) is 4-[[4-(aminomethyl)oxan-4-yl]amino]-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[4-(aminomethyl)oxan-4-yl]amino]-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[4-(aminomethyl)oxan-4-yl]amino]-5-bromo-1H-pyrimidin-6-one is NCC1(Nc2nc[nH]c(=O)c2Br)CCOCC1.
What is the InChIKey of 4-[[4-(aminomethyl)oxan-4-yl]amino]-5-bromo-1H-pyrimidin-6-one?
The InChIKey is GPMTYVPMNGNPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN4O2/c11-7-8(13-6-14-9(7)16)15-10(5-12)1-3-17-4-2-10/h6H,1-5,12H2,(H2,13,14,15,16).
What are the key properties of 4-[[4-(aminomethyl)oxan-4-yl]amino]-5-bromo-1H-pyrimidin-6-one?
4-[[4-(aminomethyl)oxan-4-yl]amino]-5-bromo-1H-pyrimidin-6-one has a molecular weight of 303.16 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)oxan-4-yl]amino]-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136819575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).